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

• ChemBase编号: 409479
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1(CN(C(=O)C2CC=CCC2)C(C)C)n(ccn1)C
• Canonical SMILES: CC(N(C(=O)C1CCC=CC1)Cc1nccn1C)C
• InChI: InChI=1S/C15H23N3O/c1-12(2)18(11-14-16-9-10-17(14)3)15(19)13-7-5-4-6-8-13/h4-5,9-10,12-13H,6-8,11H2,1-3H3
• InChIKey: DGVXYZNQOUXQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide
• 别名: N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.296292
• LogD (pH = 7.4): 1.8272123
• Log P: 1.844873
• 摩尔折射率: 77.5366 cm^3
• 极化性: 29.394663 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.5
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3