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

• ChemBase编号: 350524
• 分子式: C26H24ClN3O5
• 平均质量: 493.93886
• 单一同位素质量: 493.14044856
• SMILES: N1(C(=O)COc2c(Cl)cccc2)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C)COc1ccccc1Cl
• InChI: InChI=1S/C26H24ClN3O5/c1-16-20(12-29-26(32)17-6-7-23-24(10-17)35-15-34-23)19-8-9-30(13-18(19)11-28-16)25(31)14-33-22-5-3-2-4-21(22)27/h2-7,10-11H,8-9,12-15H2,1H3,(H,29,32)
• InChIKey: NJOJESJSRIEMEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.520253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4672778
• LogD (pH = 7.4): 2.635421
• Log P: 2.6380944
• 摩尔折射率: 129.7376 cm^3
• 极化性: 49.81512 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.37
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 6