9-(2,4-difluorophenyl)-N-(2-methoxyethyl)-N,15-dimethyl-13-oxo-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase编号: 844800
• 分子式: C25H24F2N2O3S
• 平均质量: 470.5314664
• 单一同位素质量: 470.14757008
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2c(cc(cc2)F)F)cccc1)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccc(cc1F)F)C)C
• InChI: InChI=1S/C25H24F2N2O3S/c1-15-12-21(30)24(25(31)28(2)10-11-32-3)20-14-23(17-9-8-16(26)13-18(17)27)33-22-7-5-4-6-19(22)29(15)20/h4-9,12-13,23H,10-11,14H2,1-3H3
• InChIKey: SGJLFHSZMAMIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,4-difluorophenyl)-N-(2-methoxyethyl)-N,15-dimethyl-13-oxo-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• IUPAC传统名: 9-(2,4-difluorophenyl)-N-(2-methoxyethyl)-N,15-dimethyl-13-oxo-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• 别名: 6-(2,4-difluorophenyl)-N-(2-methoxyethyl)-N,11-dimethyl-9-oxo-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): 4.0053406
• LogD (pH = 7.4): 4.005341
• Log P: 4.005341
• 摩尔折射率: 129.5019 cm^3
• 极化性: 47.429153 Å^3
• 极化表面积: 49.85 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: 2.41
• LOG S: -4.67
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4