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

• ChemBase编号: 413554
• 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)NCCCc1cnccc1
• Canonical SMILES: O=C(c1cc(cc2c1n(CCc1ccccc1)cn2)NS(=O)(=O)C)NCCCc1cccnc1
• InChI: InChI=1S/C25H27N5O3S/c1-34(32,33)29-21-15-22(25(31)27-13-6-10-20-9-5-12-26-17-20)24-23(16-21)28-18-30(24)14-11-19-7-3-2-4-8-19/h2-5,7-9,12,15-18,29H,6,10-11,13-14H2,1H3,(H,27,31)
• InChIKey: XNNRNDGFEYIACD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.1999
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8599552
• LogD (pH = 7.4): 2.1190696
• Log P: 2.1838005
• 摩尔折射率: 131.7028 cm^3
• 极化性: 51.9606 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.21
• LOG S: -5.59
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 9