6-methyl-5-[5-(oxan-2-yl)-1,2,4-oxadiazol-3-yl]-N-propyl-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 657473
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nc(on1)C1OCCCC1)c1c2c(CN(C(=O)NCCC)CC2)cnc1C
• Canonical SMILES: CCCNC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)C1CCCCO1)C
• InChI: InChI=1S/C20H27N5O3/c1-3-8-21-20(26)25-9-7-15-14(12-25)11-22-13(2)17(15)18-23-19(28-24-18)16-6-4-5-10-27-16/h11,16H,3-10,12H2,1-2H3,(H,21,26)
• InChIKey: IQVRWFRLDTZMBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(oxan-2-yl)-1,2,4-oxadiazol-3-yl]-N-propyl-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: 6-methyl-5-[5-(oxan-2-yl)-1,2,4-oxadiazol-3-yl]-N-propyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: 6-methyl-N-propyl-5-[5-(tetrahydro-2H-pyran-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.597702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1260853
• LogD (pH = 7.4): 2.1491253
• Log P: 2.1494277
• 摩尔折射率: 116.2707 cm^3
• 极化性: 40.286285 Å^3
• 极化表面积: 93.38 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: 1.16
• LOG S: -3.0
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4