N-(butan-2-yl)-N-[(3-chlorophenyl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 449119
• 分子式: C15H18ClN3O2
• 平均质量: 307.77532
• 单一同位素质量: 307.10875451
• SMILES: c1(C(=O)N(Cc2cc(Cl)ccc2)C(CC)C)[nH]c(=O)[nH]c1
• Canonical SMILES: CCC(N(C(=O)c1c[nH]c(=O)[nH]1)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C15H18ClN3O2/c1-3-10(2)19(9-11-5-4-6-12(16)7-11)14(20)13-8-17-15(21)18-13/h4-8,10H,3,9H2,1-2H3,(H2,17,18,21)
• InChIKey: TVWGGMMSXSTMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-[(3-chlorophenyl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-2-oxo-N-(sec-butyl)-1,3-dihydroimidazole-4-carboxamide
• 别名: N-(sec-butyl)-N-(3-chlorobenzyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.121726
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5244875
• LogD (pH = 7.4): 2.5170376
• Log P: 2.524584
• 摩尔折射率: 82.3743 cm^3
• 极化性: 31.375757 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.1
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5