N-ethyl-3-(4-methylphenyl)-3-phenyl-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 669683
• 分子式: C24H26N2O
• 平均质量: 358.47604
• 单一同位素质量: 358.20451346
• SMILES: C(=O)(CC(c1ccc(cc1)C)c1ccccc1)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CC(c1ccc(cc1)C)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C24H26N2O/c1-3-26(18-20-13-15-25-16-14-20)24(27)17-23(21-7-5-4-6-8-21)22-11-9-19(2)10-12-22/h4-16,23H,3,17-18H2,1-2H3
• InChIKey: SZGTZHZRIMUHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(4-methylphenyl)-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-ethyl-3-(4-methylphenyl)-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-ethyl-3-(4-methylphenyl)-3-phenyl-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3842216
• LogD (pH = 7.4): 4.4922056
• Log P: 4.4938254
• 摩尔折射率: 110.4713 cm^3
• 极化性: 42.686832 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 4.03
• LOG S: -3.96
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7