N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(morpholin-4-yl)-6-phenylpyridine-3-carboxamide

• ChemBase编号: 424291
• 分子式: C26H29N3O5
• 平均质量: 463.52556
• 单一同位素质量: 463.21072104
• SMILES: c1(c(C(=O)NCC(COc2cc(OC)ccc2)O)ccc(n1)c1ccccc1)N1CCOCC1
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1ccc(nc1N1CCOCC1)c1ccccc1)O
• InChI: InChI=1S/C26H29N3O5/c1-32-21-8-5-9-22(16-21)34-18-20(30)17-27-26(31)23-10-11-24(19-6-3-2-4-7-19)28-25(23)29-12-14-33-15-13-29/h2-11,16,20,30H,12-15,17-18H2,1H3,(H,27,31)
• InChIKey: CZKCYZMSQJRNIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(morpholin-4-yl)-6-phenylpyridine-3-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(morpholin-4-yl)-6-phenylpyridine-3-carboxamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(4-morpholinyl)-6-phenylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.86447
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.1572123
• LogD (pH = 7.4): 3.2024012
• Log P: 3.2030098
• 摩尔折射率: 129.4349 cm^3
• 极化性: 50.61321 Å^3
• 极化表面积: 93.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.22
• LOG S: -5.58
• 极化表面积: 93.15 Å^2
• 可自由旋转的化学键: 8