N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 709136
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)N(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)c1c[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C12H19N3O3/c1-15(7-12(8-16)4-2-3-5-12)10(17)9-6-13-11(18)14-9/h6,16H,2-5,7-8H2,1H3,(H2,13,14,18)
• InChIKey: LTOCZXILUUUGOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.124166
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.3329911
• LogD (pH = 7.4): -0.34039938
• Log P: -0.33289486
• 摩尔折射率: 66.5823 cm^3
• 极化性: 25.373953 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.67
• LOG S: -1.62
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 4