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

• ChemBase编号: 792065
• 分子式: C25H26ClN3O5
• 平均质量: 483.94404
• 单一同位素质量: 483.15609863
• SMILES: N1(C(=O)COc2c(Cl)cccc2)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C25H26ClN3O5/c1-16-20(12-28-25(31)23-8-7-18(34-23)14-32-2)19-9-10-29(13-17(19)11-27-16)24(30)15-33-22-6-4-3-5-21(22)26/h3-8,11H,9-10,12-15H2,1-2H3,(H,28,31)
• InChIKey: NZEMWZPTXDJULR-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)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-({7-[2-(2-chlorophenoxy)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-({7-[(2-chlorophenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.784555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7000707
• LogD (pH = 7.4): 1.868212
• Log P: 1.8708854
• 摩尔折射率: 127.8062 cm^3
• 极化性: 48.609596 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.53
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7