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

• ChemBase编号: 330061
• 分子式: C22H24N4O3S
• 平均质量: 424.51596
• 单一同位素质量: 424.15691165
• SMILES: c1(noc(c1)CC)C(=O)NCc1c2c(CN(C(=O)Cc3cscc3)CC2)cnc1C
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1cscc1
• InChI: InChI=1S/C22H24N4O3S/c1-3-17-9-20(25-29-17)22(28)24-11-19-14(2)23-10-16-12-26(6-4-18(16)19)21(27)8-15-5-7-30-13-15/h5,7,9-10,13H,3-4,6,8,11-12H2,1-2H3,(H,24,28)
• InChIKey: DOCCOSJOYARGRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.799398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8103561
• LogD (pH = 7.4): 1.978499
• Log P: 1.9811739
• 摩尔折射率: 115.7752 cm^3
• 极化性: 43.036964 Å^3

Provided by Chembridge

• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.61