N-(1H-imidazol-2-ylmethyl)-3-(3-methoxypyrrolidine-1-carbonyl)-N-methylbenzene-1-sulfonamide

• ChemBase编号: 343168
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N(Cc1ncc[nH]1)C)c1cc(C(=O)N2CC(CC2)OC)ccc1
• Canonical SMILES: COC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)N(Cc1[nH]ccn1)C
• InChI: InChI=1S/C17H22N4O4S/c1-20(12-16-18-7-8-19-16)26(23,24)15-5-3-4-13(10-15)17(22)21-9-6-14(11-21)25-2/h3-5,7-8,10,14H,6,9,11-12H2,1-2H3,(H,18,19)
• InChIKey: KQTRQZWPUIPKLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.585583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71430695
• LogD (pH = 7.4): -0.11859607
• Log P: -0.09498295
• 摩尔折射率: 97.3856 cm^3
• 极化性: 37.769478 Å^3
• 极化表面积: 95.6 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: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.72
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 5