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

• ChemBase编号: 543715
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: N1(C(=O)C(c2ccccc2)OC)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)Cc1cscc1)C)c1ccccc1
• InChI: InChI=1S/C25H27N3O3S/c1-17-22(14-27-23(29)12-18-9-11-32-16-18)21-8-10-28(15-20(21)13-26-17)25(30)24(31-2)19-6-4-3-5-7-19/h3-7,9,11,13,16,24H,8,10,12,14-15H2,1-2H3,(H,27,29)
• InChIKey: AZBZFOSVZRWQIG-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}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[7-(2-methoxy-2-phenylacetyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-({7-[methoxy(phenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.90916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2459939
• LogD (pH = 7.4): 2.4141543
• Log P: 2.416828
• 摩尔折射率: 125.1723 cm^3
• 极化性: 47.974926 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.62
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6