N-(furan-2-ylmethyl)-4-methoxy-N-(3-methylbutan-2-yl)cyclohexane-1-carboxamide

• ChemBase编号: 548783
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: N(C(=O)C1CCC(CC1)OC)(C(C(C)C)C)Cc1occc1
• Canonical SMILES: COC1CCC(CC1)C(=O)N(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C18H29NO3/c1-13(2)14(3)19(12-17-6-5-11-22-17)18(20)15-7-9-16(21-4)10-8-15/h5-6,11,13-16H,7-10,12H2,1-4H3
• InChIKey: IFWAZSHRYSQJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-methoxy-N-(3-methylbutan-2-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-methoxy-N-(3-methylbutan-2-yl)cyclohexane-1-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-4-methoxycyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2325685
• LogD (pH = 7.4): 3.2325718
• Log P: 3.232572
• 摩尔折射率: 87.0487 cm^3
• 极化性: 34.143555 Å^3
• 极化表面积: 42.68 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.52
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6