N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-3-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 364501
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cc(C2CNCC2)ccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)C1CNCC1)Cc1nccn1C
• InChI: InChI=1S/C19H26N4O/c1-3-10-23(14-18-21-9-11-22(18)2)19(24)16-6-4-5-15(12-16)17-7-8-20-13-17/h4-6,9,11-12,17,20H,3,7-8,10,13-14H2,1-2H3
• InChIKey: FPKAVYRZUGWLQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-3-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-propyl-3-(pyrrolidin-3-yl)benzamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-3-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.995342
• LogD (pH = 7.4): -1.2643874
• Log P: 1.7918642
• 摩尔折射率: 96.7365 cm^3
• 极化性: 36.777306 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.74
• LOG S: -2.21
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6