N-[(3-chlorophenyl)methyl]-1-(methoxymethyl)-N-(2-methylpropyl)cyclopropane-1-carboxamide

• ChemBase编号: 563838
• 分子式: C17H24ClNO2
• 平均质量: 309.83096
• 单一同位素质量: 309.14955669
• SMILES: C1(C(=O)N(Cc2cc(Cl)ccc2)CC(C)C)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N(Cc1cccc(c1)Cl)CC(C)C
• InChI: InChI=1S/C17H24ClNO2/c1-13(2)10-19(11-14-5-4-6-15(18)9-14)16(20)17(7-8-17)12-21-3/h4-6,9,13H,7-8,10-12H2,1-3H3
• InChIKey: GQQITUJQMRSHSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-(methoxymethyl)-N-(2-methylpropyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-1-(methoxymethyl)-N-(2-methylpropyl)cyclopropane-1-carboxamide
• 别名: N-(3-chlorobenzyl)-N-isobutyl-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6880503
• LogD (pH = 7.4): 3.6880507
• Log P: 3.6880507
• 摩尔折射率: 85.847 cm^3
• 极化性: 33.617043 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.75
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7