3-(2-methylphenyl)-N-[2-(morpholin-4-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 816699
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(c1c(C)cccc1)(CC(=O)NCCN1CCOCC1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCCN1CCOCC1
• InChI: InChI=1S/C22H28N2O2/c1-18-7-5-6-10-20(18)21(19-8-3-2-4-9-19)17-22(25)23-11-12-24-13-15-26-16-14-24/h2-10,21H,11-17H2,1H3,(H,23,25)
• InChIKey: QCMBKCTWDIZPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-N-[2-(morpholin-4-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2-methylphenyl)-N-[2-(morpholin-4-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(2-methylphenyl)-N-[2-(4-morpholinyl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 16.00056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4115958
• LogD (pH = 7.4): 3.1789038
• Log P: 3.2066848
• 摩尔折射率: 105.4639 cm^3
• 极化性: 40.973415 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.51
• LOG S: -3.58
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7