N-(2,4-dimethoxyphenyl)-N'-[2-(dimethylamino)-1-phenylethyl]-N'-methylpropanediamide

• ChemBase编号: 356130
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: C(=O)(N(C(CN(C)C)c1ccccc1)C)CC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CC(=O)N(C(c1ccccc1)CN(C)C)C
• InChI: InChI=1S/C22H29N3O4/c1-24(2)15-19(16-9-7-6-8-10-16)25(3)22(27)14-21(26)23-18-12-11-17(28-4)13-20(18)29-5/h6-13,19H,14-15H2,1-5H3,(H,23,26)
• InChIKey: JEBRVRNIJNCIGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-N'-[2-(dimethylamino)-1-phenylethyl]-N'-methylpropanediamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-N'-[2-(dimethylamino)-1-phenylethyl]-N'-methylpropanediamide
• 别名: N'-(2,4-dimethoxyphenyl)-N-[2-(dimethylamino)-1-phenylethyl]-N-methylmalonamide

理论计算性质

JChem

• Acid pKa: 12.420625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34210226
• LogD (pH = 7.4): 1.4305619
• Log P: 2.2311363
• 摩尔折射率: 114.109 cm^3
• 极化性: 43.620827 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.12
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9