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

• ChemBase编号: 581271
• 分子式: C25H23N3O3S2
• 平均质量: 477.59842
• 单一同位素质量: 477.11808361
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2sc(cc2)C)cccc1)C(=O)N(Cc1nocc1)C
• Canonical SMILES: Cc1ccc(s1)C1Cc2n(c3c(S1)cccc3)c(C)cc(=O)c2C(=O)N(Cc1ccon1)C
• InChI: InChI=1S/C25H23N3O3S2/c1-15-12-20(29)24(25(30)27(3)14-17-10-11-31-26-17)19-13-23(22-9-8-16(2)32-22)33-21-7-5-4-6-18(21)28(15)19/h4-12,23H,13-14H2,1-3H3
• InChIKey: FLXNNKDMGZLYGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,15-dimethyl-9-(5-methylthiophen-2-yl)-N-(1,2-oxazol-3-ylmethyl)-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,15-dimethyl-9-(5-methylthiophen-2-yl)-N-(1,2-oxazol-3-ylmethyl)-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-(3-isoxazolylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.496145
• LogD (pH = 7.4): 4.4961452
• Log P: 4.4961452
• 摩尔折射率: 135.5812 cm^3
• 极化性: 49.702305 Å^3
• 极化表面积: 66.65 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: 2.11
• LOG S: -5.07
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4