N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 829608
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: C1(C(C1)(C)C)(CN(C(=O)c1occc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccco1)CC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C18H21NO2/c1-17(2)12-18(17,14-8-5-4-6-9-14)13-19(3)16(20)15-10-7-11-21-15/h4-11H,12-13H2,1-3H3
• InChIKey: MJHVKRYHRNJAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methylfuran-2-carboxamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2109332
• LogD (pH = 7.4): 3.2109332
• Log P: 3.2109332
• 摩尔折射率: 82.7795 cm^3
• 极化性: 31.785614 Å^3
• 极化表面积: 33.45 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: 2
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.59
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 4