N-ethyl-15-methyl-13-oxo-N-(pyridin-4-ylmethyl)-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: 627611
• 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)c2sccc2)cccc1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1cccs1)C)Cc1ccncc1
• InChI: InChI=1S/C27H25N3O2S2/c1-3-29(17-19-10-12-28-13-11-19)27(32)26-21-16-25(24-9-6-14-33-24)34-23-8-5-4-7-20(23)30(21)18(2)15-22(26)31/h4-15,25H,3,16-17H2,1-2H3
• InChIKey: NUTSBUYSKDFJMR-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-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: N-ethyl-15-methyl-13-oxo-N-(pyridin-4-ylmethyl)-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: N-ethyl-11-methyl-9-oxo-N-(4-pyridinylmethyl)-6-(2-thienyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -6.43
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 4.4338017
• LogD (pH = 7.4): 4.5417833
• Log P: 4.5434027
• 摩尔折射率: 142.1968 cm^3
• 极化性: 52.88222 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
• 质子受体: 4