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

• ChemBase编号: 499726
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)NCc2c3c(cnc2C)CNCC3)c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H21N3O3/c1-11-16(14-5-6-19-8-12(14)9-20-11)10-21-18(23)15-4-3-13(24-2)7-17(15)22/h3-4,7,9,19,22H,5-6,8,10H2,1-2H3,(H,21,23)
• InChIKey: CSUVULOASDJGOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.038778
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4707028
• LogD (pH = 7.4): 0.080830835
• Log P: 0.46615338
• 摩尔折射率: 92.082 cm^3
• 极化性: 34.828323 Å^3
• 极化表面积: 83.48 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: 5
• 质子供体: 3
• Log P: 1.73
• LOG S: -1.19
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 4