N-methyl-3-{methyl[(2,4,5-trimethylphenyl)methyl]amino}butanamide

• ChemBase编号: 472132
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: c1(CN(C(CC(=O)NC)C)C)cc(c(cc1C)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1cc(C)c(cc1C)C)C)C
• InChI: InChI=1S/C16H26N2O/c1-11-7-13(3)15(8-12(11)2)10-18(6)14(4)9-16(19)17-5/h7-8,14H,9-10H2,1-6H3,(H,17,19)
• InChIKey: SVHUVXWVNXQNDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{methyl[(2,4,5-trimethylphenyl)methyl]amino}butanamide
• IUPAC传统名: N-methyl-3-{methyl[(2,4,5-trimethylphenyl)methyl]amino}butanamide
• 别名: N-methyl-3-[methyl(2,4,5-trimethylbenzyl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 16.335285
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.36636585
• LogD (pH = 7.4): 0.96306545
• Log P: 3.0032113
• 摩尔折射率: 81.646 cm^3
• 极化性: 31.26016 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.79
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5