N-{[7-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide

• ChemBase编号: 317431
• 分子式: C24H27N3O4S
• 平均质量: 453.55388
• 单一同位素质量: 453.17222736
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)Cc1ccsc1)C
• InChI: InChI=1S/C24H27N3O4S/c1-15-20(12-26-22(29)8-16-5-7-32-14-16)19-4-6-27(13-17(19)11-25-15)23(30)21-9-18(28)10-24(2,3)31-21/h5,7,9,11,14H,4,6,8,10,12-13H2,1-3H3,(H,26,29)
• InChIKey: NNRGTSPAIBIWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[7-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-({7-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-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: 14.975482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2254288
• LogD (pH = 7.4): 1.3935668
• Log P: 1.39624
• 摩尔折射率: 123.7913 cm^3
• 极化性: 46.73234 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -5.27
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5