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

• ChemBase编号: 317073
• 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)c2sccc2)cccc1
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1cccs1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C26H23N3O2S2/c1-17-15-21(30)25(26(31)28-13-10-18-8-11-27-12-9-18)20-16-24(23-7-4-14-32-23)33-22-6-3-2-5-19(22)29(17)20/h2-9,11-12,14-15,24H,10,13,16H2,1H3,(H,28,31)
• InChIKey: VKFYCJZTNSCFJR-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-2-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-2-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-(2-thienyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• 摩尔折射率: 137.3065 cm^3
• 极化性: 51.04279 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
• Acid pKa: 14.908886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.135285
• LogD (pH = 7.4): 4.2498436
• Log P: 4.2515798

Provided by Chembridge

• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.89