15-methyl-13-oxo-N-[2-(pyridin-4-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: 571303
• 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)NCCc1ccncc1)C)c1c(SC(C2)c2cscc2)cccc1
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1ccsc1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C26H23N3O2S2/c1-17-14-22(30)25(26(31)28-12-8-18-6-10-27-11-7-18)21-15-24(19-9-13-32-16-19)33-23-5-3-2-4-20(23)29(17)21/h2-7,9-11,13-14,16,24H,8,12,15H2,1H3,(H,28,31)
• InChIKey: OABJIUKFKSHZOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-methyl-13-oxo-N-[2-(pyridin-4-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-4-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-(4-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: 14.920652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0028453
• LogD (pH = 7.4): 4.1174045
• Log P: 4.1191406
• 摩尔折射率: 137.4454 cm^3
• 极化性: 51.040066 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: -7.05
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5