2,6-dimethyl-4-[({[4-(methylcarbamoyl)phenyl]methyl}amino)methyl]phenyl acetate

• ChemBase编号: 683863
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(cc(cc1C)CNCc1ccc(C(=O)NC)cc1)C)OC(=O)C
• Canonical SMILES: CNC(=O)c1ccc(cc1)CNCc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C20H24N2O3/c1-13-9-17(10-14(2)19(13)25-15(3)23)12-22-11-16-5-7-18(8-6-16)20(24)21-4/h5-10,22H,11-12H2,1-4H3,(H,21,24)
• InChIKey: NFACFALWMUMQDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[({[4-(methylcarbamoyl)phenyl]methyl}amino)methyl]phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-[({[4-(methylcarbamoyl)phenyl]methyl}amino)methyl]phenyl acetate
• 别名: 2,6-dimethyl-4-[({4-[(methylamino)carbonyl]benzyl}amino)methyl]phenyl acetate

理论计算性质

JChem

• Acid pKa: 14.851649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.016620312
• LogD (pH = 7.4): 1.5291917
• Log P: 2.9644878
• 摩尔折射率: 99.1085 cm^3
• 极化性: 37.7529 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 1.73
• LOG S: -3.16
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7