2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]naphthalene-1-carboxamide

• ChemBase编号: 788033
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(C(=O)NCc2c3c(cnc2C)CNCC3)c2c(ccc1O)cccc2
• Canonical SMILES: O=C(c1c(O)ccc2c1cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H21N3O2/c1-13-18(16-8-9-22-10-15(16)11-23-13)12-24-21(26)20-17-5-3-2-4-14(17)6-7-19(20)25/h2-7,11,22,25H,8-10,12H2,1H3,(H,24,26)
• InChIKey: RQFHCEINYMOCCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]naphthalene-1-carboxamide
• IUPAC传统名: 2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]naphthalene-1-carboxamide
• 别名: 2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-naphthamide

理论计算性质

JChem

• Acid pKa: 7.947423
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.30594435
• LogD (pH = 7.4): 1.2423662
• Log P: 1.5980428
• 摩尔折射率: 102.069 cm^3
• 极化性: 39.82646 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: 2.67
• LOG S: -2.13
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3