4-[(3-hydroxypyrrolidin-1-yl)sulfonyl]-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

• ChemBase编号: 551859
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N1CC(CC1)O)c1ccc(C(=O)NCCc2nc[nH]c2)cc1
• Canonical SMILES: OC1CCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H20N4O4S/c21-14-6-8-20(10-14)25(23,24)15-3-1-12(2-4-15)16(22)18-7-5-13-9-17-11-19-13/h1-4,9,11,14,21H,5-8,10H2,(H,17,19)(H,18,22)
• InChIKey: FRHXAPVYLAIIHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-hydroxypyrrolidin-1-yl)sulfonyl]-N-[2-(1H-imidazol-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(3-hydroxypyrrolidin-1-ylsulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]benzamide
• 别名: 4-[(3-hydroxy-1-pyrrolidinyl)sulfonyl]-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.040447
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5055659
• LogD (pH = 7.4): -0.76849395
• Log P: -0.7164673
• 摩尔折射率: 92.5879 cm^3
• 极化性: 35.872253 Å^3
• 极化表面积: 115.39 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: 3
• Log P: -0.92
• LOG S: -2.38
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 5