N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]oxane-4-carboxamide

• ChemBase编号: 408587
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(n(ccn1)C)CN(C(=O)C1CCOCC1)CCO
• Canonical SMILES: OCCN(C(=O)C1CCOCC1)Cc1nccn1C
• InChI: InChI=1S/C13H21N3O3/c1-15-5-4-14-12(15)10-16(6-7-17)13(18)11-2-8-19-9-3-11/h4-5,11,17H,2-3,6-10H2,1H3
• InChIKey: DTWKFTIKGXIOBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]oxane-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]oxane-4-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4978881
• LogD (pH = 7.4): -0.9668561
• Log P: -0.9491868
• 摩尔折射率: 71.0934 cm^3
• 极化性: 27.317022 Å^3
• 极化表面积: 67.59 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: 1
• Log P: -0.8
• LOG S: -1.78
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5