1-(methoxymethyl)-N-[(3-phenylphenyl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 550783
• 分子式: C19H21NO2
• 平均质量: 295.37554
• 单一同位素质量: 295.15722892
• SMILES: C1(C(=O)NCc2cc(c3ccccc3)ccc2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C19H21NO2/c1-22-14-19(10-11-19)18(21)20-13-15-6-5-9-17(12-15)16-7-3-2-4-8-16/h2-9,12H,10-11,13-14H2,1H3,(H,20,21)
• InChIKey: ICQMTIGNSVMMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[(3-phenylphenyl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[(3-phenylphenyl)methyl]cyclopropane-1-carboxamide
• 别名: N-(biphenyl-3-ylmethyl)-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.764352
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.263252
• LogD (pH = 7.4): 3.263252
• Log P: 3.263252
• 摩尔折射率: 87.5375 cm^3
• 极化性: 35.381016 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.5
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6