N-(1,4-dioxan-2-ylmethyl)-N,15-dimethyl-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: 545261
• 分子式: C26H28N2O4S2
• 平均质量: 496.64152
• 单一同位素质量: 496.14904939
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2sc(cc2)C)cccc1)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: Cc1ccc(s1)C1Cc2n(c3c(S1)cccc3)c(C)cc(=O)c2C(=O)N(CC1OCCOC1)C
• InChI: InChI=1S/C26H28N2O4S2/c1-16-12-21(29)25(26(30)27(3)14-18-15-31-10-11-32-18)20-13-24(23-9-8-17(2)33-23)34-22-7-5-4-6-19(22)28(16)20/h4-9,12,18,24H,10-11,13-15H2,1-3H3
• InChIKey: KBKOUQAOJSZGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N,15-dimethyl-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-(1,4-dioxan-2-ylmethyl)-N,15-dimethyl-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-(1,4-dioxan-2-ylmethyl)-N,11-dimethyl-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1199455
• LogD (pH = 7.4): 4.119946
• Log P: 4.119946
• 摩尔折射率: 139.837 cm^3
• 极化性: 52.150642 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -4.13
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4