N,N-dimethyl-2-{methyl[(2,4,5-trimethylphenyl)methyl]amino}propanamide

• ChemBase编号: 546855
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: C(=O)(C(N(Cc1cc(c(cc1C)C)C)C)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C16H26N2O/c1-11-8-13(3)15(9-12(11)2)10-18(7)14(4)16(19)17(5)6/h8-9,14H,10H2,1-7H3
• InChIKey: QTWVZMPPZSJBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{methyl[(2,4,5-trimethylphenyl)methyl]amino}propanamide
• IUPAC传统名: N,N-dimethyl-2-{methyl[(2,4,5-trimethylphenyl)methyl]amino}propanamide
• 别名: N,N-dimethyl-2-[methyl(2,4,5-trimethylbenzyl)amino]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.82290375
• LogD (pH = 7.4): 2.5630739
• Log P: 3.1420639
• 摩尔折射率: 81.9184 cm^3
• 极化性: 31.26016 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.94
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4