5-ethanesulfonamido-1-methyl-2-phenyl-N-[1-(pyridin-2-yl)propan-2-yl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 735962
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: n1(c(nc2c1c(C(=O)NC(Cc1ncccc1)C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(Cc1ccccn1)C)C)c1ccccc1
• InChI: InChI=1S/C25H27N5O3S/c1-4-34(32,33)29-20-15-21(25(31)27-17(2)14-19-12-8-9-13-26-19)23-22(16-20)28-24(30(23)3)18-10-6-5-7-11-18/h5-13,15-17,29H,4,14H2,1-3H3,(H,27,31)
• InChIKey: LMCUPDVBMYZPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethanesulfonamido-1-methyl-2-phenyl-N-[1-(pyridin-2-yl)propan-2-yl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-ethanesulfonamido-3-methyl-2-phenyl-N-[1-(pyridin-2-yl)propan-2-yl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(ethylsulfonyl)amino]-1-methyl-N-[1-methyl-2-(2-pyridinyl)ethyl]-2-phenyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.466626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5739024
• LogD (pH = 7.4): 2.6724927
• Log P: 2.7062633
• 摩尔折射率: 141.5492 cm^3
• 极化性: 52.709816 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.67
• LOG S: -5.78
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6