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

• ChemBase编号: 571290
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(C(C(=O)NCCC(=O)NC2CCCCC2)N(C)C)cc(ccc1)C
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C20H31N3O2/c1-15-8-7-9-16(14-15)19(23(2)3)20(25)21-13-12-18(24)22-17-10-5-4-6-11-17/h7-9,14,17,19H,4-6,10-13H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: XWZCWZFOHPMVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]propanamide
• IUPAC传统名: N-cyclohexyl-3-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]propanamide
• 别名: N~1~-cyclohexyl-N~3~-[(dimethylamino)(3-methylphenyl)acetyl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.434502
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.60910666
• LogD (pH = 7.4): 2.184133
• Log P: 2.465737
• 摩尔折射率: 100.7078 cm^3
• 极化性: 39.243076 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: 2.56
• LOG S: -3.9
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7