N-methyl-2-(morpholin-4-yl)-N-[(4-phenoxyphenyl)methyl]propanamide

• ChemBase编号: 339986
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(N(Cc1ccc(Oc2ccccc2)cc1)C)C(N1CCOCC1)C
• Canonical SMILES: CC(C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C)N1CCOCC1
• InChI: InChI=1S/C21H26N2O3/c1-17(23-12-14-25-15-13-23)21(24)22(2)16-18-8-10-20(11-9-18)26-19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3
• InChIKey: HQLQZAKPTUNUEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(morpholin-4-yl)-N-[(4-phenoxyphenyl)methyl]propanamide
• IUPAC传统名: N-methyl-2-(morpholin-4-yl)-N-[(4-phenoxyphenyl)methyl]propanamide
• 别名: N-methyl-2-(4-morpholinyl)-N-(4-phenoxybenzyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2695127
• LogD (pH = 7.4): 2.8668797
• Log P: 2.8835864
• 摩尔折射率: 102.1101 cm^3
• 极化性: 39.92587 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.37
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6