N-[2-(dimethylamino)ethyl]-3-methoxy-N-[(2-methylphenyl)methyl]propanamide

• ChemBase编号: 361295
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: N(C(=O)CCOC)(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: COCCC(=O)N(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C16H26N2O2/c1-14-7-5-6-8-15(14)13-18(11-10-17(2)3)16(19)9-12-20-4/h5-8H,9-13H2,1-4H3
• InChIKey: YSTNEZOZYNEOEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-methoxy-N-[(2-methylphenyl)methyl]propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-methoxy-N-[(2-methylphenyl)methyl]propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-methoxy-N-(2-methylbenzyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.117764
• LogD (pH = 7.4): 0.6376273
• Log P: 1.7364941
• 摩尔折射率: 83.085 cm^3
• 极化性: 32.092976 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.37
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8