N-({2-[2-(morpholin-4-ylmethyl)phenyl]phenyl}methyl)propanamide

• ChemBase编号: 489502
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(c2c(CNC(=O)CC)cccc2)c(CN2CCOCC2)cccc1
• Canonical SMILES: CCC(=O)NCc1ccccc1c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C21H26N2O2/c1-2-21(24)22-15-17-7-3-5-9-19(17)20-10-6-4-8-18(20)16-23-11-13-25-14-12-23/h3-10H,2,11-16H2,1H3,(H,22,24)
• InChIKey: PEVNTKRSUCZLSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[2-(morpholin-4-ylmethyl)phenyl]phenyl}methyl)propanamide
• IUPAC传统名: N-({2-[2-(morpholin-4-ylmethyl)phenyl]phenyl}methyl)propanamide
• 别名: N-{[2'-(morpholin-4-ylmethyl)biphenyl-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.941932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.108172
• LogD (pH = 7.4): 2.6950033
• Log P: 2.9885185
• 摩尔折射率: 101.3555 cm^3
• 极化性: 40.59045 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.81
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6