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

• ChemBase编号: 319815
• 分子式: C24H25N3O3S
• 平均质量: 435.5386
• 单一同位素质量: 435.16166268
• SMILES: N1(C(=O)C(c2ccccc2)OC)Cc2c(c(CNC(=O)c3sccc3)c(nc2)C)CC1
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cccs1)C)c1ccccc1
• InChI: InChI=1S/C24H25N3O3S/c1-16-20(14-26-23(28)21-9-6-12-31-21)19-10-11-27(15-18(19)13-25-16)24(29)22(30-2)17-7-4-3-5-8-17/h3-9,12-13,22H,10-11,14-15H2,1-2H3,(H,26,28)
• InChIKey: NIDAOQYUCVOKRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3982868
• LogD (pH = 7.4): 2.5664287
• Log P: 2.5691018
• 摩尔折射率: 120.905 cm^3
• 极化性: 45.9418 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: 3.63
• LOG S: -4.88
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5