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

• ChemBase编号: 436809
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: c1(noc(c1)CC)C(=O)NCc1c2c(CN(C(=O)CCCc3sccc3)CC2)cnc1C
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C24H28N4O3S/c1-3-18-12-22(27-31-18)24(30)26-14-21-16(2)25-13-17-15-28(10-9-20(17)21)23(29)8-4-6-19-7-5-11-32-19/h5,7,11-13H,3-4,6,8-10,14-15H2,1-2H3,(H,26,30)
• InChIKey: INDJROJHFKQXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-({3-methyl-7-[4-(thiophen-2-yl)butanoyl]-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-(thiophen-2-yl)butanoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-({3-methyl-7-[4-(2-thienyl)butanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.945358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8319325
• LogD (pH = 7.4): 3.0000763
• Log P: 3.0027506
• 摩尔折射率: 124.9153 cm^3
• 极化性: 46.706802 Å^3
• 极化表面积: 88.33 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: 2.21
• LOG S: -6.37
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7