N-({3-[3-methyl-7-(thiophene-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}methyl)acetamide

• ChemBase编号: 839041
• 分子式: C19H19N5O3S
• 平均质量: 397.45086
• 单一同位素质量: 397.12086049
• SMILES: c1(nc(on1)CNC(=O)C)c1c2c(CN(C(=O)c3sccc3)CC2)cnc1C
• Canonical SMILES: CC(=O)NCc1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1cccs1
• InChI: InChI=1S/C19H19N5O3S/c1-11-17(18-22-16(27-23-18)9-21-12(2)25)14-5-6-24(10-13(14)8-20-11)19(26)15-4-3-7-28-15/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,21,25)
• InChIKey: XIJLIERSMGPHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[3-methyl-7-(thiophene-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}methyl)acetamide
• IUPAC传统名: N-({3-[3-methyl-7-(thiophene-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}methyl)acetamide
• 别名: N-({3-[3-methyl-7-(2-thienylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.696235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1860785
• LogD (pH = 7.4): 1.2091607
• Log P: 1.2094655
• 摩尔折射率: 115.4479 cm^3
• 极化性: 39.28389 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.33
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4