4-ethenyl-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 681978
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c(c[nH]c1)CN1CC(CNC(=O)c2ccc(C=C)cc2)CC1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)NCC1CCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H22N4O/c1-2-14-3-5-16(6-4-14)18(23)20-9-15-7-8-22(11-15)12-17-10-19-13-21-17/h2-6,10,13,15H,1,7-9,11-12H2,(H,19,21)(H,20,23)
• InChIKey: VLLMNKGESZJLQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethenyl-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-ethenyl-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-4-vinylbenzamide

理论计算性质

JChem

• Acid pKa: 12.90531
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.429662
• LogD (pH = 7.4): 1.1099017
• Log P: 1.5561342
• 摩尔折射率: 92.3339 cm^3
• 极化性: 34.92873 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.17
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6