N-({1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-1-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 712683
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(cnc1)C)C(=O)NCC1CN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCC(C1)CNC(=O)c1cncn1C
• InChI: InChI=1S/C18H24N4O2/c1-21-13-19-10-17(21)18(23)20-9-15-6-7-22(12-15)11-14-4-3-5-16(8-14)24-2/h3-5,8,10,13,15H,6-7,9,11-12H2,1-2H3,(H,20,23)
• InChIKey: SLZGNQDMFQSHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-1-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-({1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-3-methylimidazole-4-carboxamide
• 别名: N-{[1-(3-methoxybenzyl)pyrrolidin-3-yl]methyl}-1-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.445236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3698714
• LogD (pH = 7.4): -0.5542036
• Log P: 0.7239661
• 摩尔折射率: 94.4072 cm^3
• 极化性: 35.700417 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.58
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6