N-cyclobutyl-4-({[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}sulfamoyl)benzamide

• ChemBase编号: 451192
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(NCC1CN(CC1)CC=C)c1ccc(C(=O)NC2CCC2)cc1
• Canonical SMILES: C=CCN1CCC(C1)CNS(=O)(=O)c1ccc(cc1)C(=O)NC1CCC1
• InChI: InChI=1S/C19H27N3O3S/c1-2-11-22-12-10-15(14-22)13-20-26(24,25)18-8-6-16(7-9-18)19(23)21-17-4-3-5-17/h2,6-9,15,17,20H,1,3-5,10-14H2,(H,21,23)
• InChIKey: MDIWREJBLWFDET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-4-({[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}sulfamoyl)benzamide
• IUPAC传统名: N-cyclobutyl-4-({[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}sulfamoyl)benzamide
• 别名: 4-({[(1-allyl-3-pyrrolidinyl)methyl]amino}sulfonyl)-N-cyclobutylbenzamide

理论计算性质

JChem

• Acid pKa: 9.900484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6653927
• LogD (pH = 7.4): 1.0621936
• Log P: 1.603047
• 摩尔折射率: 103.6319 cm^3
• 极化性: 40.366974 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.78
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7