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

• ChemBase编号: 488255
• 分子式: C26H27N3O4S
• 平均质量: 477.57528
• 单一同位素质量: 477.17222736
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C
• InChI: InChI=1S/C26H27N3O4S/c1-17-23(14-28-26(32)19-10-12-34-16-19)22-9-11-29(15-20(22)13-27-17)25(31)8-7-24(30)18-3-5-21(33-2)6-4-18/h3-6,10,12-13,16H,7-9,11,14-15H2,1-2H3,(H,28,32)
• InChIKey: HNIKBBIIQZKEGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.678858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9249656
• LogD (pH = 7.4): 2.0931118
• Log P: 2.0957851
• 摩尔折射率: 131.4832 cm^3
• 极化性: 49.675747 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.58
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7