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

• ChemBase编号: 417994
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: N1(C(=O)COc2ccc(cc2)C)Cc2c(c(CNC(=O)c3c(ccs3)C)c(nc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1sccc1C)C
• InChI: InChI=1S/C25H27N3O3S/c1-16-4-6-20(7-5-16)31-15-23(29)28-10-8-21-19(14-28)12-26-18(3)22(21)13-27-25(30)24-17(2)9-11-32-24/h4-7,9,11-12H,8,10,13-15H2,1-3H3,(H,27,30)
• InChIKey: NFSQWUKBWUMJDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.699294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1797245
• LogD (pH = 7.4): 3.347867
• Log P: 3.3505404
• 摩尔折射率: 126.1382 cm^3
• 极化性: 47.6115 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -6.04
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6