5-ethanesulfonamido-N-(1-methoxypropan-2-yl)-1-methyl-2-phenyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 332607
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: n1(c(nc2c1c(C(=O)NC(COC)C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: COCC(NC(=O)c1cc(cc2c1n(C)c(n2)c1ccccc1)NS(=O)(=O)CC)C
• InChI: InChI=1S/C21H26N4O4S/c1-5-30(27,28)24-16-11-17(21(26)22-14(2)13-29-4)19-18(12-16)23-20(25(19)3)15-9-7-6-8-10-15/h6-12,14,24H,5,13H2,1-4H3,(H,22,26)
• InChIKey: STKLSOWONNQFDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.466375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7451762
• LogD (pH = 7.4): 1.8007983
• Log P: 1.8340025
• 摩尔折射率: 125.9598 cm^3
• 极化性: 46.54831 Å^3
• 极化表面积: 102.32 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: 3.13
• LOG S: -4.7
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 5