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

• ChemBase编号: 774061
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: C1(C(=O)NCc2c(c(OC)ccc2)OC)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C15H21NO4/c1-18-10-15(7-8-15)14(17)16-9-11-5-4-6-12(19-2)13(11)20-3/h4-6H,7-10H2,1-3H3,(H,16,17)
• InChIKey: XYZNMMKFQOKUEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.123391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3006842
• LogD (pH = 7.4): 1.3006842
• Log P: 1.3006842
• 摩尔折射率: 75.3277 cm^3
• 极化性: 29.442225 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.66
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7