5-{[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 611118
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(c(C(=O)NCCN2c3c(CCC2)cccc3)[nH]cn1)C(=O)O
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C16H18N4O3/c21-15(13-14(16(22)23)19-10-18-13)17-7-9-20-8-3-5-11-4-1-2-6-12(11)20/h1-2,4,6,10H,3,5,7-9H2,(H,17,21)(H,18,19)(H,22,23)
• InChIKey: KWXOBXSSODRFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-({[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.333602
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.46558312
• LogD (pH = 7.4): -1.8360431
• Log P: 0.068737
• 摩尔折射率: 86.1778 cm^3
• 极化性: 31.51325 Å^3
• 极化表面积: 98.32 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: 4
• 质子供体: 3
• Log P: 1.97
• LOG S: -3.17
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5