N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-15-methyl-9-(5-methylthiophen-2-yl)-13-oxo-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase编号: 823968
• 分子式: C29H26N2O4S2
• 平均质量: 530.65774
• 单一同位素质量: 530.13339932
• SMILES: c12n(c(cc(=O)c1C(=O)NCC1Oc3c(OC1)cccc3)C)c1c(SC(C2)c2sc(cc2)C)cccc1
• Canonical SMILES: Cc1ccc(s1)C1Cc2n(c3c(S1)cccc3)c(C)cc(=O)c2C(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C29H26N2O4S2/c1-17-13-22(32)28(29(33)30-15-19-16-34-23-8-4-5-9-24(23)35-19)21-14-27(26-12-11-18(2)36-26)37-25-10-6-3-7-20(25)31(17)21/h3-13,19,27H,14-16H2,1-2H3,(H,30,33)
• InChIKey: VKQMNJPXFULDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-15-methyl-9-(5-methylthiophen-2-yl)-13-oxo-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-15-methyl-9-(5-methylthiophen-2-yl)-13-oxo-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-11-methyl-6-(5-methyl-2-thienyl)-9-oxo-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• Acid pKa: 14.826018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.476599
• LogD (pH = 7.4): 5.476599
• Log P: 5.476599
• 摩尔折射率: 149.8687 cm^3
• 极化性: 56.178608 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -8.17
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4