3-{[(5-chloro-2,4-dimethoxyphenyl)methyl](methyl)amino}-N-methylbutanamide

• ChemBase编号: 831737
• 分子式: C15H23ClN2O3
• 平均质量: 314.80772
• 单一同位素质量: 314.13972029
• SMILES: c1(c(cc(c(c1)Cl)OC)OC)CN(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1cc(Cl)c(cc1OC)OC)C)C
• InChI: InChI=1S/C15H23ClN2O3/c1-10(6-15(19)17-2)18(3)9-11-7-12(16)14(21-5)8-13(11)20-4/h7-8,10H,6,9H2,1-5H3,(H,17,19)
• InChIKey: QVSABXWIMZYQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-chloro-2,4-dimethoxyphenyl)methyl](methyl)amino}-N-methylbutanamide
• IUPAC传统名: 3-{[(5-chloro-2,4-dimethoxyphenyl)methyl](methyl)amino}-N-methylbutanamide
• 别名: 3-[(5-chloro-2,4-dimethoxybenzyl)(methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 14.812556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8531971
• LogD (pH = 7.4): 0.9205523
• Log P: 1.7516493
• 摩尔折射率: 84.2536 cm^3
• 极化性: 32.88672 Å^3
• 极化表面积: 50.8 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: 1.81
• LOG S: -3.04
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7