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

• ChemBase编号: 417253
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N(C(=O)CCNC(=O)C)(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCNC(=O)C)Cc1ccccc1C)C
• InChI: InChI=1S/C17H27N3O2/c1-14-7-5-6-8-16(14)13-20(12-11-19(3)4)17(22)9-10-18-15(2)21/h5-8H,9-13H2,1-4H3,(H,18,21)
• InChIKey: JQWMWCKYSHWKCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.165024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0489259
• LogD (pH = 7.4): -0.29353458
• Log P: 0.8053323
• 摩尔折射率: 89.4351 cm^3
• 极化性: 34.44776 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.84
• LOG S: -3.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8