1-(2-fluorophenyl)-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)cyclopropane-1-carboxamide

• ChemBase编号: 480707
• 分子式: C21H24FNO
• 平均质量: 325.4197632
• 单一同位素质量: 325.18419261
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)C(C)C)(CC1)c1c(F)cccc1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)C1(CC1)c1ccccc1F)C(C)C
• InChI: InChI=1S/C21H24FNO/c1-15(2)23(14-17-8-6-7-16(3)13-17)20(24)21(11-12-21)18-9-4-5-10-19(18)22/h4-10,13,15H,11-12,14H2,1-3H3
• InChIKey: GWHWRCZIQRBABL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-isopropyl-N-[(3-methylphenyl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-isopropyl-N-(3-methylbenzyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.0406575
• LogD (pH = 7.4): 5.0406575
• Log P: 5.0406575
• 摩尔折射率: 95.2921 cm^3
• 极化性: 36.54301 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 4.48
• LOG S: -5.4
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5