N-({7-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide

• ChemBase编号: 665872
• 分子式: C26H24FN3O4
• 平均质量: 461.4848632
• 单一同位素质量: 461.17508448
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H24FN3O4/c1-16-21(13-29-26(32)20-4-2-3-5-22(20)27)19-8-9-30(14-18(19)12-28-16)25(31)11-17-6-7-23-24(10-17)34-15-33-23/h2-7,10,12H,8-9,11,13-15H2,1H3,(H,29,32)
• InChIKey: MHKIPFMRONJUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
• IUPAC传统名: N-({7-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
• 别名: N-{[7-(1,3-benzodioxol-5-ylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.173993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3233688
• LogD (pH = 7.4): 2.491514
• Log P: 2.4941878
• 摩尔折射率: 123.909 cm^3
• 极化性: 46.894894 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.5
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5