N-(3-chloro-2-methylphenyl)-N'-({2-[(dimethylamino)methyl]phenyl}methyl)-N'-methylpropanediamide

• ChemBase编号: 772567
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: C(=O)(CC(=O)Nc1c(c(Cl)ccc1)C)N(Cc1c(CN(C)C)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1CN(C(=O)CC(=O)Nc1cccc(c1C)Cl)C)C
• InChI: InChI=1S/C21H26ClN3O2/c1-15-18(22)10-7-11-19(15)23-20(26)12-21(27)25(4)14-17-9-6-5-8-16(17)13-24(2)3/h5-11H,12-14H2,1-4H3,(H,23,26)
• InChIKey: WYSHUFGTKJFVOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-N'-({2-[(dimethylamino)methyl]phenyl}methyl)-N'-methylpropanediamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-N'-({2-[(dimethylamino)methyl]phenyl}methyl)-N'-methylpropanediamide
• 别名: N'-(3-chloro-2-methylphenyl)-N-{2-[(dimethylamino)methyl]benzyl}-N-methylmalonamide

理论计算性质

JChem

• Acid pKa: 13.074275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5969278
• LogD (pH = 7.4): 2.3350523
• Log P: 3.52693
• 摩尔折射率: 111.882 cm^3
• 极化性: 42.20687 Å^3
• 极化表面积: 52.65 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: 2.95
• LOG S: -4.55
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7