N-cyclopentyl-2-oxo-N-(3-phenylprop-2-yn-1-yl)-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 530536
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(C(=O)N(C2CCCC2)CC#Cc2ccccc2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(N(C1CCCC1)CC#Cc1ccccc1)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H19N3O2/c22-17(16-13-19-18(23)20-16)21(15-10-4-5-11-15)12-6-9-14-7-2-1-3-8-14/h1-3,7-8,13,15H,4-5,10-12H2,(H2,19,20,23)
• InChIKey: RJGJPAGNOJINQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-oxo-N-(3-phenylprop-2-yn-1-yl)-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-2-oxo-N-(3-phenylprop-2-yn-1-yl)-1,3-dihydroimidazole-4-carboxamide
• 别名: N-cyclopentyl-2-oxo-N-(3-phenylprop-2-yn-1-yl)-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.11996
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.453083
• LogD (pH = 7.4): 2.4456031
• Log P: 2.4531798
• 摩尔折射率: 85.9232 cm^3
• 极化性: 33.176804 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: 2.03
• LOG S: -3.19
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5