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

• ChemBase编号: 863129
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(c(cc1)C)O
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H21N3O2/c1-11-3-4-13(7-17(11)22)18(23)21-10-16-12(2)20-9-14-8-19-6-5-15(14)16/h3-4,7,9,19,22H,5-6,8,10H2,1-2H3,(H,21,23)
• InChIKey: KRTUOBMEDMDUAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.375298
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5290571
• LogD (pH = 7.4): 0.0046827747
• Log P: 1.0492525
• 摩尔折射率: 90.66 cm^3
• 极化性: 34.06565 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.21
• LOG S: -0.62
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3