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

• ChemBase编号: 353297
• 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)c1c(Oc2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1Oc1ccccc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C23H23N3O2/c1-16-21(19-11-12-24-13-17(19)14-25-16)15-26-23(27)20-9-5-6-10-22(20)28-18-7-3-2-4-8-18/h2-10,14,24H,11-13,15H2,1H3,(H,26,27)
• InChIKey: XVTKAKKCTWKOJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8919115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24458542
• LogD (pH = 7.4): 1.2876571
• Log P: 2.7842577
• 摩尔折射率: 109.8787 cm^3
• 极化性: 42.032875 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.11
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5