N-ethyl-15-methyl-13-oxo-N-(pyridin-4-ylmethyl)-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: 325126
• 分子式: C27H25N3O2S2
• 平均质量: 487.6363
• 单一同位素质量: 487.13881906
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2cscc2)cccc1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccsc1)C)Cc1ccncc1
• InChI: InChI=1S/C27H25N3O2S2/c1-3-29(16-19-8-11-28-12-9-19)27(32)26-22-15-25(20-10-13-33-17-20)34-24-7-5-4-6-21(24)30(22)18(2)14-23(26)31/h4-14,17,25H,3,15-16H2,1-2H3
• InChIKey: WJSBTPFDYMKWHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-15-methyl-13-oxo-N-(pyridin-4-ylmethyl)-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: N-ethyl-15-methyl-13-oxo-N-(pyridin-4-ylmethyl)-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: N-ethyl-11-methyl-9-oxo-N-(4-pyridinylmethyl)-6-(3-thienyl)-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): 4.301362
• LogD (pH = 7.4): 4.4093437
• Log P: 4.4109635
• 摩尔折射率: 142.3357 cm^3
• 极化性: 52.879494 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.66
• LOG S: -5.86
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4