2-benzoyl-6-methyl-5-[5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 423720
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: c1(nc(on1)C1CCN(CC1)C)c1c2c(CN(C(=O)c3ccccc3)CC2)cnc1C
• Canonical SMILES: CN1CCC(CC1)c1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C24H27N5O2/c1-16-21(22-26-23(31-27-22)17-8-11-28(2)12-9-17)20-10-13-29(15-19(20)14-25-16)24(30)18-6-4-3-5-7-18/h3-7,14,17H,8-13,15H2,1-2H3
• InChIKey: UAXNSOGLVQCWAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzoyl-6-methyl-5-[5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-benzoyl-6-methyl-5-[5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-benzoyl-6-methyl-5-[5-(1-methyl-4-piperidinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.05446739
• LogD (pH = 7.4): 1.7588308
• Log P: 2.7547
• 摩尔折射率: 131.4808 cm^3
• 极化性: 45.56957 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.73
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3