4-({[2-(dimethylamino)-1-phenylethyl](methyl)carbamoyl}amino)-N,N,3-trimethylbenzamide

• ChemBase编号: 486183
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(N(C(CN(C)C)c1ccccc1)C)Nc1c(cc(C(=O)N(C)C)cc1)C
• Canonical SMILES: CN(CC(N(C(=O)Nc1ccc(cc1C)C(=O)N(C)C)C)c1ccccc1)C
• InChI: InChI=1S/C22H30N4O2/c1-16-14-18(21(27)25(4)5)12-13-19(16)23-22(28)26(6)20(15-24(2)3)17-10-8-7-9-11-17/h7-14,20H,15H2,1-6H3,(H,23,28)
• InChIKey: CPMJFKWRHPPPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(dimethylamino)-1-phenylethyl](methyl)carbamoyl}amino)-N,N,3-trimethylbenzamide
• IUPAC传统名: 4-({[2-(dimethylamino)-1-phenylethyl](methyl)carbamoyl}amino)-N,N,3-trimethylbenzamide
• 别名: 4-({[[2-(dimethylamino)-1-phenylethyl](methyl)amino]carbonyl}amino)-N,N,3-trimethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.913118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3677201
• LogD (pH = 7.4): 2.1403003
• Log P: 2.9390614
• 摩尔折射率: 115.606 cm^3
• 极化性: 43.106213 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.66
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6