N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxamide

• ChemBase编号: 484916
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)Cc2c(CC1)nccc2
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C21H23N5O2/c1-2-4-17-11-18(28-25-17)13-24-21(27)15-6-7-20(23-12-15)26-10-8-19-16(14-26)5-3-9-22-19/h3,5-7,9,11-12H,2,4,8,10,13-14H2,1H3,(H,24,27)
• InChIKey: MSWCPSSITZMFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(7,8-dihydro-1,6-naphthyridin-6(5H)-yl)-N-[(3-propylisoxazol-5-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.2641535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1530635
• LogD (pH = 7.4): 2.3907905
• Log P: 2.394398
• 摩尔折射率: 107.5573 cm^3
• 极化性: 39.687138 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.68
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6