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

• ChemBase编号: 720719
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: n1(c(nc2c1c(C(=O)NCC(Oc1cnccc1)C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCC(Oc1cccnc1)C)C)c1ccccc1
• InChI: InChI=1S/C25H27N5O4S/c1-4-35(32,33)29-19-13-21(25(31)27-15-17(2)34-20-11-8-12-26-16-20)23-22(14-19)28-24(30(23)3)18-9-6-5-7-10-18/h5-14,16-17,29H,4,15H2,1-3H3,(H,27,31)
• InChIKey: CQNVSUBARVUMFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.466925
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1502595
• LogD (pH = 7.4): 2.2732322
• Log P: 2.3073552
• 摩尔折射率: 143.3116 cm^3
• 极化性: 53.387703 Å^3
• 极化表面积: 115.21 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: 7
• 质子供体: 2
• Log P: 4.07
• LOG S: -5.7
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 7