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

• ChemBase编号: 618513
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: c1(C(=O)N(CCc2ncccc2)C)c2c(ncn2CCc2ccccc2)cc(NS(=O)(=O)C)c1
• Canonical SMILES: CN(C(=O)c1cc(cc2c1n(CCc1ccccc1)cn2)NS(=O)(=O)C)CCc1ccccn1
• InChI: InChI=1S/C25H27N5O3S/c1-29(14-12-20-10-6-7-13-26-20)25(31)22-16-21(28-34(2,32)33)17-23-24(22)30(18-27-23)15-11-19-8-4-3-5-9-19/h3-10,13,16-18,28H,11-12,14-15H2,1-2H3
• InChIKey: STZSQXXPZDTPRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.195594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7236829
• LogD (pH = 7.4): 1.9285195
• Log P: 1.9927313
• 摩尔折射率: 131.4207 cm^3
• 极化性: 51.960815 Å^3
• 极化表面积: 97.19 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: 1
• Log P: 2.31
• LOG S: -4.67
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 8