(3E)-N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}pent-3-enamide

• ChemBase编号: 527979
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CNC(=O)C/C=C/C)CC1
• Canonical SMILES: C/C=C/CC(=O)NCC1CCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H24N4O/c1-2-3-8-18(23)19-11-14-9-10-22(12-14)13-17-20-15-6-4-5-7-16(15)21-17/h2-7,14H,8-13H2,1H3,(H,19,23)(H,20,21)/b3-2+
• InChIKey: UNUMUWBVZXXUPK-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}pent-3-enamide
• IUPAC传统名: (3E)-N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}pent-3-enamide
• 别名: (3E)-N-{[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}pent-3-enamide

理论计算性质

JChem

• Acid pKa: 11.480446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.33492365
• LogD (pH = 7.4): 1.2708039
• Log P: 1.589432
• 摩尔折射率: 92.7275 cm^3
• 极化性: 36.688942 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: 2.12
• LOG S: -3.29
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6