N-cyclopentyl-3-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 330890
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)ccc1)NCCN1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCN1CCCC1)NC1CCCC1
• InChI: InChI=1S/C18H27N3O3S/c22-18(20-16-7-1-2-8-16)15-6-5-9-17(14-15)25(23,24)19-10-13-21-11-3-4-12-21/h5-6,9,14,16,19H,1-4,7-8,10-13H2,(H,20,22)
• InChIKey: MVTSBODYQMPMFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopentyl-3-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopentyl-3-{[(2-pyrrolidin-1-ylethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.881678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29688194
• LogD (pH = 7.4): 1.3227661
• Log P: 1.6564128
• 摩尔折射率: 99.061 cm^3
• 极化性: 38.773434 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.88
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6