N-[(2,3-dimethylphenyl)methyl]-1-(methoxymethyl)cyclopropane-1-carboxamide

• ChemBase编号: 413419
• 分子式: C15H21NO2
• 平均质量: 247.33274
• 单一同位素质量: 247.15722892
• SMILES: C1(C(=O)NCc2c(c(ccc2)C)C)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)NCc1cccc(c1C)C
• InChI: InChI=1S/C15H21NO2/c1-11-5-4-6-13(12(11)2)9-16-14(17)15(7-8-15)10-18-3/h4-6H,7-10H2,1-3H3,(H,16,17)
• InChIKey: UAMLKCRZJALUKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethylphenyl)methyl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(2,3-dimethylphenyl)methyl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• 别名: N-(2,3-dimethylbenzyl)-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.770307
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6428695
• LogD (pH = 7.4): 2.6428695
• Log P: 2.6428695
• 摩尔折射率: 72.4837 cm^3
• 极化性: 27.914917 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.44
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5