5-methanesulfonamido-1-(2-phenylethyl)-N-[1-(pyridin-2-yl)propan-2-yl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 626103
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(NS(=O)(=O)C)c1)C(=O)NC(Cc1ncccc1)C
• Canonical SMILES: CC(NC(=O)c1cc(cc2c1n(CCc1ccccc1)cn2)NS(=O)(=O)C)Cc1ccccn1
• InChI: InChI=1S/C25H27N5O3S/c1-18(14-20-10-6-7-12-26-20)28-25(31)22-15-21(29-34(2,32)33)16-23-24(22)30(17-27-23)13-11-19-8-4-3-5-9-19/h3-10,12,15-18,29H,11,13-14H2,1-2H3,(H,28,31)
• InChIKey: CTCCEBAPSMFWAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.199215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9121127
• LogD (pH = 7.4): 2.121641
• Log P: 2.1856303
• 摩尔折射率: 130.9428 cm^3
• 极化性: 51.96089 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.83
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 8