N-benzyl-N-(2-hydroxyethyl)-15-methyl-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: 861298
• 分子式: C29H27N3O3S
• 平均质量: 497.60798
• 单一同位素质量: 497.17731274
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2cnccc2)cccc1)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1cccnc1)C)Cc1ccccc1
• InChI: InChI=1S/C29H27N3O3S/c1-20-16-25(34)28(29(35)31(14-15-33)19-21-8-3-2-4-9-21)24-17-27(22-10-7-13-30-18-22)36-26-12-6-5-11-23(26)32(20)24/h2-13,16,18,27,33H,14-15,17,19H2,1H3
• InChIKey: FJFOHWGOHZUASN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(2-hydroxyethyl)-15-methyl-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-benzyl-N-(2-hydroxyethyl)-15-methyl-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-benzyl-N-(2-hydroxyethyl)-11-methyl-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

• Acid pKa: 15.57295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5099463
• LogD (pH = 7.4): 3.58258
• Log P: 3.5836115
• 摩尔折射率: 146.7736 cm^3
• 极化性: 54.85331 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 2.03
• LOG S: -6.08
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6