N-[2-(1H-imidazol-1-yl)ethyl]-3-(3-methoxypyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 853920
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CC2)OC)ccc1)NCCn1cncc1
• Canonical SMILES: COC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCCn1cncc1
• InChI: InChI=1S/C17H22N4O4S/c1-25-15-5-8-21(12-15)17(22)14-3-2-4-16(11-14)26(23,24)19-7-10-20-9-6-18-13-20/h2-4,6,9,11,13,15,19H,5,7-8,10,12H2,1H3
• InChIKey: LXXGURUMTOQUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-3-(3-methoxypyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-3-[(3-methoxypyrrolidin-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.876854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6226126
• LogD (pH = 7.4): -0.1595383
• Log P: -0.09090165
• 摩尔折射率: 97.535 cm^3
• 极化性: 37.770863 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.4
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6