N-{2-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]ethyl}-2-methylpropanamide

• ChemBase编号: 385565
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(C(C(=O)NCCNC(=O)C(C)C)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCNC(=O)C(C)C)C
• InChI: InChI=1S/C17H27N3O2/c1-12(2)16(21)18-9-10-19-17(22)15(20(4)5)14-8-6-7-13(3)11-14/h6-8,11-12,15H,9-10H2,1-5H3,(H,18,21)(H,19,22)
• InChIKey: UVFFONKFTZAQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]ethyl}-2-methylpropanamide
• IUPAC传统名: N-{2-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]ethyl}-2-methylpropanamide
• 别名: N-(2-{[(dimethylamino)(3-methylphenyl)acetyl]amino}ethyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.510107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.056484535
• LogD (pH = 7.4): 1.5185297
• Log P: 1.8001219
• 摩尔折射率: 88.7857 cm^3
• 极化性: 34.445847 Å^3
• 极化表面积: 61.44 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: 1.38
• LOG S: -2.61
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7