3-(4-hydroxyphenyl)-N-[3-(morpholin-4-yl)propyl]-2-phenylpropanamide

• ChemBase编号: 740439
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(C(Cc1ccc(cc1)O)c1ccccc1)NCCCN1CCOCC1
• Canonical SMILES: O=C(C(c1ccccc1)Cc1ccc(cc1)O)NCCCN1CCOCC1
• InChI: InChI=1S/C22H28N2O3/c25-20-9-7-18(8-10-20)17-21(19-5-2-1-3-6-19)22(26)23-11-4-12-24-13-15-27-16-14-24/h1-3,5-10,21,25H,4,11-17H2,(H,23,26)
• InChIKey: SDJKOYCVSLMKAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[3-(morpholin-4-yl)propyl]-2-phenylpropanamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-[3-(morpholin-4-yl)propyl]-2-phenylpropanamide
• 别名: 3-(4-hydroxyphenyl)-N-(3-morpholin-4-ylpropyl)-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 9.506131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.192468
• LogD (pH = 7.4): 2.5556343
• Log P: 2.705625
• 摩尔折射率: 107.2949 cm^3
• 极化性: 41.639618 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.86
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8