5-ethanesulfonamido-1-methyl-N-(oxolan-2-ylmethyl)-2-phenyl-N-propyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 628861
• 分子式: C25H32N4O4S
• 平均质量: 484.61098
• 单一同位素质量: 484.21442652
• SMILES: n1(c(nc2c1c(C(=O)N(CC1OCCC1)CCC)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCCN(C(=O)c1cc(cc2c1n(C)c(n2)c1ccccc1)NS(=O)(=O)CC)CC1CCCO1
• InChI: InChI=1S/C25H32N4O4S/c1-4-13-29(17-20-12-9-14-33-20)25(30)21-15-19(27-34(31,32)5-2)16-22-23(21)28(3)24(26-22)18-10-7-6-8-11-18/h6-8,10-11,15-16,20,27H,4-5,9,12-14,17H2,1-3H3
• InChIKey: OJFKFKQUUBUTIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.462269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.900098
• LogD (pH = 7.4): 2.9525692
• Log P: 2.9859984
• 摩尔折射率: 142.9215 cm^3
• 极化性: 53.184628 Å^3
• 极化表面积: 93.53 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: 4.17
• LOG S: -4.9
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5