N-[2-(cyclohex-1-en-1-yl)ethyl]-4-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 751708
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCCC2)cc1)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCCC1=CCCCC1)N1CCCC1
• InChI: InChI=1S/C19H26N2O3S/c22-19(21-14-4-5-15-21)17-8-10-18(11-9-17)25(23,24)20-13-12-16-6-2-1-3-7-16/h6,8-11,20H,1-5,7,12-15H2
• InChIKey: QSFHSYLJNNJVAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-4-(1-pyrrolidinylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.891163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5820456
• LogD (pH = 7.4): 2.5808218
• Log P: 2.5820613
• 摩尔折射率: 100.7984 cm^3
• 极化性: 38.838078 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.41
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5