N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 478424
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: C(=O)(CC(c1c(C)cccc1)c1ccccc1)N(CCn1cncc1)C
• Canonical SMILES: O=C(N(CCn1cncc1)C)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H25N3O/c1-18-8-6-7-11-20(18)21(19-9-4-3-5-10-19)16-22(26)24(2)14-15-25-13-12-23-17-25/h3-13,17,21H,14-16H2,1-2H3
• InChIKey: XVBRTBITNTZGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0054288
• LogD (pH = 7.4): 3.4697661
• Log P: 3.5371437
• 摩尔折射率: 105.2075 cm^3
• 极化性: 40.372105 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.46
• LOG S: -4.9
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7