N-(cyclohexylmethyl)-3-(3-methoxypyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 613654
• 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)N2CC(CC2)OC)ccc1)NCC1CCCCC1
• Canonical SMILES: COC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCC1CCCCC1
• InChI: InChI=1S/C19H28N2O4S/c1-25-17-10-11-21(14-17)19(22)16-8-5-9-18(12-16)26(23,24)20-13-15-6-3-2-4-7-15/h5,8-9,12,15,17,20H,2-4,6-7,10-11,13-14H2,1H3
• InChIKey: YWALIDUIJCATIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-3-(3-methoxypyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-(cyclohexylmethyl)-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
• 别名: N-(cyclohexylmethyl)-3-[(3-methoxypyrrolidin-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.880621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1164386
• LogD (pH = 7.4): 2.1151848
• Log P: 2.1164546
• 摩尔折射率: 101.3395 cm^3
• 极化性: 39.795406 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.42
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5