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

• ChemBase编号: 730690
• 分子式: C22H25N5O3S2
• 平均质量: 471.5956
• 单一同位素质量: 471.13988169
• SMILES: c1(noc(c1)CC)C(=O)NCc1c2c(CN(C(=O)CSc3nc(cs3)C)CC2)cnc1C
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C22H25N5O3S2/c1-4-16-7-19(26-30-16)21(29)24-9-18-14(3)23-8-15-10-27(6-5-17(15)18)20(28)12-32-22-25-13(2)11-31-22/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,24,29)
• InChIKey: PQNPGHXCIMEUQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.727641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.661406
• LogD (pH = 7.4): 1.8295875
• Log P: 1.8322631
• 摩尔折射率: 125.6261 cm^3
• 极化性: 47.030415 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: 2.15
• LOG S: -6.13
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6