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

• ChemBase编号: 456397
• 分子式: C24H30N4O4S
• 平均质量: 470.5844
• 单一同位素质量: 470.19877646
• SMILES: n1(c(nc2c1c(C(=O)N(CC1OCCC1)CC)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCN(C(=O)c1cc(cc2c1n(C)c(n2)c1ccccc1)NS(=O)(=O)CC)CC1CCCO1
• InChI: InChI=1S/C24H30N4O4S/c1-4-28(16-19-12-9-13-32-19)24(29)20-14-18(26-33(30,31)5-2)15-21-22(20)27(3)23(25-21)17-10-7-6-8-11-17/h6-8,10-11,14-15,19,26H,4-5,9,12-13,16H2,1-3H3
• InChIKey: RAOPWKHZDNQTPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.4622965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3775408
• LogD (pH = 7.4): 2.430048
• Log P: 2.4634762
• 摩尔折射率: 138.3975 cm^3
• 极化性: 51.343372 Å^3
• 极化表面积: 93.53 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: 1
• Log P: 3.64
• LOG S: -4.94
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5