N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(methoxymethyl)-N-methylcyclopropan-1-amine

• ChemBase编号: 656265
• 分子式: C15H22ClNO3
• 平均质量: 299.79308
• 单一同位素质量: 299.12882125
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN(C1(CC1)COC)C
• Canonical SMILES: COCC1(CC1)N(Cc1cc(Cl)cc(c1OC)OC)C
• InChI: InChI=1S/C15H22ClNO3/c1-17(15(5-6-15)10-18-2)9-11-7-12(16)8-13(19-3)14(11)20-4/h7-8H,5-6,9-10H2,1-4H3
• InChIKey: WMAIMDYNFDKEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(methoxymethyl)-N-methylcyclopropan-1-amine
• IUPAC传统名: N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(methoxymethyl)-N-methylcyclopropan-1-amine
• 别名: (5-chloro-2,3-dimethoxybenzyl)[1-(methoxymethyl)cyclopropyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55401176
• LogD (pH = 7.4): 2.1914806
• Log P: 2.5457025
• 摩尔折射率: 80.4762 cm^3
• 极化性: 31.616587 Å^3
• 极化表面积: 30.93 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: 0
• Log P: 2.7
• LOG S: -2.68
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7