N-methyl-2-oxo-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 785163
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(C(=O)c1c[nH]c(=O)[nH]1)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C17H22N4O2/c1-20(16(22)15-10-18-17(23)19-15)11-13-6-2-3-7-14(13)12-21-8-4-5-9-21/h2-3,6-7,10H,4-5,8-9,11-12H2,1H3,(H2,18,19,23)
• InChIKey: HLYSVIQZBZJWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,3-dihydroimidazole-4-carboxamide
• 别名: N-methyl-2-oxo-N-[2-(pyrrolidin-1-ylmethyl)benzyl]-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.382358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2401516
• LogD (pH = 7.4): -0.6644172
• Log P: 0.44316515
• 摩尔折射率: 89.9618 cm^3
• 极化性: 33.961594 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.01
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5