5-ethanesulfonamido-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-2-phenyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 660999
• 分子式: C24H29N5O4S
• 平均质量: 483.58316
• 单一同位素质量: 483.19402543
• SMILES: n1(c(nc2c1c(C(=O)NCC1CN(C(=O)C1)CC)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCN1CC(CC1=O)CNC(=O)c1cc(cc2c1n(C)c(n2)c1ccccc1)NS(=O)(=O)CC
• InChI: InChI=1S/C24H29N5O4S/c1-4-29-15-16(11-21(29)30)14-25-24(31)19-12-18(27-34(32,33)5-2)13-20-22(19)28(3)23(26-20)17-9-7-6-8-10-17/h6-10,12-13,16,27H,4-5,11,14-15H2,1-3H3,(H,25,31)
• InChIKey: AOCPBMXPPVDSQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.467068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.86412877
• LogD (pH = 7.4): 0.9205337
• Log P: 0.9537057
• 摩尔折射率: 140.4409 cm^3
• 极化性: 51.86476 Å^3
• 极化表面积: 113.4 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: 2.89
• LOG S: -4.27
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 5