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

• ChemBase编号: 611609
• 分子式: C24H24ClN3O4
• 平均质量: 453.91806
• 单一同位素质量: 453.14553394
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C
• InChI: InChI=1S/C24H24ClN3O4/c1-15-10-18(25)5-6-21(15)32-14-23(29)28-8-7-19-17(13-28)11-26-16(2)20(19)12-27-24(30)22-4-3-9-31-22/h3-6,9-11H,7-8,12-14H2,1-2H3,(H,27,30)
• InChIKey: RRVHUWDOQCQDCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.936227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.417714
• LogD (pH = 7.4): 2.5858555
• Log P: 2.5885289
• 摩尔折射率: 121.4028 cm^3
• 极化性: 45.957634 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.73
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6