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

• ChemBase编号: 319809
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: N1(C(=O)Cc2c(C)cccc2)Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccsc1)C)Cc1ccccc1C
• InChI: InChI=1S/C24H25N3O2S/c1-16-5-3-4-6-18(16)11-23(28)27-9-7-21-20(14-27)12-25-17(2)22(21)13-26-24(29)19-8-10-30-15-19/h3-6,8,10,12,15H,7,9,11,13-14H2,1-2H3,(H,26,29)
• InChIKey: QSYFWEVGNFKIMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8512967
• LogD (pH = 7.4): 3.0194426
• Log P: 3.0221157
• 摩尔折射率: 120.0727 cm^3
• 极化性: 45.16023 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 4.3
• LOG S: -6.12
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5