2-methyl-N-{1-[(4-methylphenyl)methyl]cyclopropyl}furan-3-carboxamide

• ChemBase编号: 784450
• 分子式: C17H19NO2
• 平均质量: 269.33826
• 单一同位素质量: 269.14157885
• SMILES: c1(C(=O)NC2(CC2)Cc2ccc(cc2)C)c(occ1)C
• Canonical SMILES: Cc1ccc(cc1)CC1(CC1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C17H19NO2/c1-12-3-5-14(6-4-12)11-17(8-9-17)18-16(19)15-7-10-20-13(15)2/h3-7,10H,8-9,11H2,1-2H3,(H,18,19)
• InChIKey: VCHLAOPTPOMTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-[(4-methylphenyl)methyl]cyclopropyl}furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-{1-[(4-methylphenyl)methyl]cyclopropyl}furan-3-carboxamide
• 别名: 2-methyl-N-[1-(4-methylbenzyl)cyclopropyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.71041
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.303258
• LogD (pH = 7.4): 3.303258
• Log P: 3.303258
• 摩尔折射率: 79.2058 cm^3
• 极化性: 29.787657 Å^3
• 极化表面积: 42.24 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: 1
• Log P: 3.59
• LOG S: -4.23
• 极化表面积: 42.24 Å^2
• 可自由旋转的化学键: 4