N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide

• ChemBase编号: 778263
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(n(ccn1)C)CN(C(=O)C1CC=CCC1)CCO
• Canonical SMILES: OCCN(C(=O)C1CCC=CC1)Cc1nccn1C
• InChI: InChI=1S/C14H21N3O2/c1-16-8-7-15-13(16)11-17(9-10-18)14(19)12-5-3-2-4-6-12/h2-3,7-8,12,18H,4-6,9-11H2,1H3
• InChIKey: QJQIQCJXDQQVFH-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]cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16731352
• LogD (pH = 7.4): 0.36371866
• Log P: 0.38138798
• 摩尔折射率: 74.6615 cm^3
• 极化性: 28.184404 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.79
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5