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

• ChemBase编号: 578168
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2ncccc2)cccc1)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccccn1)C)C(C)C
• InChI: InChI=1S/C26H29N3O3S/c1-17(2)28(13-14-32-4)26(31)25-21-16-24(19-9-7-8-12-27-19)33-23-11-6-5-10-20(23)29(21)18(3)15-22(25)30/h5-12,15,17,24H,13-14,16H2,1-4H3
• InChIKey: GLFUOZXYMBTYCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-15-methyl-13-oxo-N-(propan-2-yl)-9-(pyridin-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-isopropyl-N-(2-methoxyethyl)-15-methyl-13-oxo-9-(pyridin-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-isopropyl-N-(2-methoxyethyl)-11-methyl-9-oxo-6-(2-pyridinyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3866105
• LogD (pH = 7.4): 3.405287
• Log P: 3.405531
• 摩尔折射率: 135.6817 cm^3
• 极化性: 50.8573 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -4.22
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4