N-cyclopentyl-3-[methyl(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide

• ChemBase编号: 515215
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(N(C1CN(CC1)C)C)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: CN1CCC(C1)N(S(=O)(=O)c1cccc(c1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C18H27N3O3S/c1-20-11-10-16(13-20)21(2)25(23,24)17-9-5-6-14(12-17)18(22)19-15-7-3-4-8-15/h5-6,9,12,15-16H,3-4,7-8,10-11,13H2,1-2H3,(H,19,22)
• InChIKey: HYOACISGOJRBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[methyl(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-cyclopentyl-3-[methyl(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide
• 别名: N-cyclopentyl-3-{[methyl(1-methylpyrrolidin-3-yl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.113335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4590708
• LogD (pH = 7.4): 1.128357
• Log P: 1.4224933
• 摩尔折射率: 98.9833 cm^3
• 极化性: 38.773243 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.5
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4