2-[2-({[2-(dimethylamino)-2-(3-methylphenyl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide

• ChemBase编号: 527937
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(Cc1c(NC(=O)NCC(c2cc(ccc2)C)N(C)C)cccc1)N(C)C
• Canonical SMILES: O=C(Nc1ccccc1CC(=O)N(C)C)NCC(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C22H30N4O2/c1-16-9-8-11-18(13-16)20(25(2)3)15-23-22(28)24-19-12-7-6-10-17(19)14-21(27)26(4)5/h6-13,20H,14-15H2,1-5H3,(H2,23,24,28)
• InChIKey: OHLUMMYWMOPXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[2-(dimethylamino)-2-(3-methylphenyl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[2-({[2-(dimethylamino)-2-(3-methylphenyl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• 别名: 2-{2-[({[2-(dimethylamino)-2-(3-methylphenyl)ethyl]amino}carbonyl)amino]phenyl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.178456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.014453482
• LogD (pH = 7.4): 1.7577479
• Log P: 2.6955507
• 摩尔折射率: 114.7607 cm^3
• 极化性: 43.323704 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 2.47
• LOG S: -4.1
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7