15-methyl-13-oxo-N-[2-(pyridin-3-yl)ethyl]-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase编号: 756425
• 分子式: C26H23N3O2S2
• 平均质量: 473.60972
• 单一同位素质量: 473.12316899
• SMILES: c12n(c(cc(=O)c1C(=O)NCCc1cnccc1)C)c1c(SC(C2)c2cscc2)cccc1
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1ccsc1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C26H23N3O2S2/c1-17-13-22(30)25(26(31)28-11-8-18-5-4-10-27-15-18)21-14-24(19-9-12-32-16-19)33-23-7-3-2-6-20(23)29(17)21/h2-7,9-10,12-13,15-16,24H,8,11,14H2,1H3,(H,28,31)
• InChIKey: QETKOLUWULNPQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.92147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.028249
• LogD (pH = 7.4): 4.117835
• Log P: 4.1191406
• 摩尔折射率: 137.4454 cm^3
• 极化性: 51.040226 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -7.04
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5