N'1-[(2-methoxyphenyl)methyl]-N'1-(prop-2-en-1-yl)cyclopropane-1,1-dicarboxamide

• ChemBase编号: 477983
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: C1(C(=O)N(Cc2c(OC)cccc2)CC=C)(CC1)C(=O)N
• Canonical SMILES: C=CCN(C(=O)C1(CC1)C(=O)N)Cc1ccccc1OC
• InChI: InChI=1S/C16H20N2O3/c1-3-10-18(15(20)16(8-9-16)14(17)19)11-12-6-4-5-7-13(12)21-2/h3-7H,1,8-11H2,2H3,(H2,17,19)
• InChIKey: UOLHGHJPPHEJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(2-methoxyphenyl)methyl]-N'1-(prop-2-en-1-yl)cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(2-methoxyphenyl)methyl]-N'1-(prop-2-en-1-yl)cyclopropane-1,1-dicarboxamide
• 别名: N~1~-allyl-N~1~-(2-methoxybenzyl)cyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.947894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.435676
• LogD (pH = 7.4): 1.435676
• Log P: 1.435676
• 摩尔折射率: 79.9374 cm^3
• 极化性: 30.869034 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: 1.17
• LOG S: -2.3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 7