N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)-1H-imidazole-2-carboxamide

• ChemBase编号: 648453
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C(=O)(c1ncc[nH]1)Nc1c(C(=O)NCCN2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1NC(=O)c1ncc[nH]1)NCCN1CCOCC1
• InChI: InChI=1S/C17H21N5O3/c23-16(20-7-8-22-9-11-25-12-10-22)13-3-1-2-4-14(13)21-17(24)15-18-5-6-19-15/h1-6H,7-12H2,(H,18,19)(H,20,23)(H,21,24)
• InChIKey: OVPPAAXBXNAKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)-1H-imidazole-2-carboxamide
• IUPAC传统名: N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)-1H-imidazole-2-carboxamide
• 别名: N-(2-{[(2-morpholin-4-ylethyl)amino]carbonyl}phenyl)-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.360698
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.25146267
• LogD (pH = 7.4): 0.8282801
• Log P: 0.8486659
• 摩尔折射率: 95.0922 cm^3
• 极化性: 35.17543 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.65
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6