N-[3-(cyclopentyloxy)propyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 580949
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCC2)ccc1)NCCCOC1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCCOC1CCCC1)N1CCCC1
• InChI: InChI=1S/C19H28N2O4S/c22-19(21-12-3-4-13-21)16-7-5-10-18(15-16)26(23,24)20-11-6-14-25-17-8-1-2-9-17/h5,7,10,15,17,20H,1-4,6,8-9,11-14H2
• InChIKey: WRGJMILBAKERDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• 别名: N-[3-(cyclopentyloxy)propyl]-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.881405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8744125
• LogD (pH = 7.4): 1.873161
• Log P: 1.8744286
• 摩尔折射率: 101.8475 cm^3
• 极化性: 39.79543 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 1.75
• LOG S: -3.47
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7