3-(4-hydroxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

• ChemBase编号: 391765
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C23H23N3O2/c1-15-22(21-9-10-24-12-19(21)13-25-15)14-26-23(28)18-4-2-3-17(11-18)16-5-7-20(27)8-6-16/h2-8,11,13,24,27H,9-10,12,14H2,1H3,(H,26,28)
• InChIKey: NFFXEPJYXSNWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• 别名: 4'-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 9.905934
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.39993578
• LogD (pH = 7.4): 1.1326075
• Log P: 2.3257854
• 摩尔折射率: 110.755 cm^3
• 极化性: 43.272987 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.08
• LOG S: -1.82
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4