5-ethyl-N-{[3-methyl-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 535759
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4noc(c4)CC)c(nc3)C)CC2)scc2c1CCCC2
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C25H28N4O3S/c1-3-18-10-22(28-32-18)24(30)27-12-21-15(2)26-11-17-13-29(9-8-19(17)21)25(31)23-20-7-5-4-6-16(20)14-33-23/h10-11,14H,3-9,12-13H2,1-2H3,(H,27,30)
• InChIKey: MHAGPBYGTLDTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[3-methyl-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-ethyl-N-{[3-methyl-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-{[3-methyl-7-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.331639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4149094
• LogD (pH = 7.4): 3.5830247
• Log P: 3.5857022
• 摩尔折射率: 128.9901 cm^3
• 极化性: 47.465866 Å^3
• 极化表面积: 88.33 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: 3.88
• LOG S: -7.02
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4