N-[(4-fluorophenyl)methyl]-1-methyl-N-(prop-2-en-1-yl)cyclopropane-1-carboxamide

• ChemBase编号: 508325
• 分子式: C15H18FNO
• 平均质量: 247.3079232
• 单一同位素质量: 247.13724242
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CC=C)(CC1)C
• Canonical SMILES: C=CCN(C(=O)C1(C)CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H18FNO/c1-3-10-17(14(18)15(2)8-9-15)11-12-4-6-13(16)7-5-12/h3-7H,1,8-11H2,2H3
• InChIKey: GMHNWUOTJMUTBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-1-methyl-N-(prop-2-en-1-yl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-1-methyl-N-(prop-2-en-1-yl)cyclopropane-1-carboxamide
• 别名: N-allyl-N-(4-fluorobenzyl)-1-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3512986
• LogD (pH = 7.4): 3.3512993
• Log P: 3.3512993
• 摩尔折射率: 70.1512 cm^3
• 极化性: 26.786613 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: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.36
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5