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

• ChemBase编号: 553926
• 分子式: C26H27N3O2S
• 平均质量: 445.57648
• 单一同位素质量: 445.18239812
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2cnccc2)cccc1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1cccnc1)C)CC(=C)C
• InChI: InChI=1S/C26H27N3O2S/c1-5-28(16-17(2)3)26(31)25-21-14-24(19-9-8-12-27-15-19)32-23-11-7-6-10-20(23)29(21)18(4)13-22(25)30/h6-13,15,24H,2,5,14,16H2,1,3-4H3
• InChIKey: HIGKEWGQZXFUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-15-methyl-N-(2-methylprop-2-en-1-yl)-13-oxo-9-(pyridin-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-N-(2-methylprop-2-en-1-yl)-13-oxo-9-(pyridin-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-N-(2-methyl-2-propen-1-yl)-9-oxo-6-(3-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8069932
• LogD (pH = 7.4): 3.8796282
• Log P: 3.8806593
• 摩尔折射率: 134.062 cm^3
• 极化性: 49.92929 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: 2.0
• LOG S: -5.08
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4