N'1-[(2-methoxyphenyl)methyl]-N'1-[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 574680
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(C(=O)N(Cc2c(OC)cccc2)Cc2cc(ccc2)C)(CC1)C(=O)N
• Canonical SMILES: COc1ccccc1CN(C(=O)C1(CC1)C(=O)N)Cc1cccc(c1)C
• InChI: InChI=1S/C21H24N2O3/c1-15-6-5-7-16(12-15)13-23(20(25)21(10-11-21)19(22)24)14-17-8-3-4-9-18(17)26-2/h3-9,12H,10-11,13-14H2,1-2H3,(H2,22,24)
• InChIKey: GCHNTUSMILJKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(2-methoxyphenyl)methyl]-N'1-[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(2-methoxyphenyl)methyl]-N'1-[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-(2-methoxybenzyl)-N~1~-(3-methylbenzyl)cyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 16.014206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9423206
• LogD (pH = 7.4): 2.9423206
• Log P: 2.9423206
• 摩尔折射率: 100.4285 cm^3
• 极化性: 38.776516 Å^3
• 极化表面积: 72.63 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.93
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 7