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

• ChemBase编号: 716721
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H21N3O3/c1-11-15(14-5-6-19-8-13(14)9-20-11)10-21-18(23)12-3-4-16(22)17(7-12)24-2/h3-4,7,9,19,22H,5-6,8,10H2,1-2H3,(H,21,23)
• InChIKey: DHOJTGSHNBOHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC传统名: 4-hydroxy-3-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• 别名: 4-hydroxy-3-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: 9.226672
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.193785
• LogD (pH = 7.4): -0.65661603
• Log P: 0.28373936
• 摩尔折射率: 92.082 cm^3
• 极化性: 34.827766 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: 0.16
• LOG S: -1.73
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 4