2-(3-chloro-5-fluorobenzoyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 531557
• 分子式: C19H16ClFN4O2
• 平均质量: 386.8073432
• 单一同位素质量: 386.09458167
• SMILES: c1(nc(on1)C)c1c2c(CN(C(=O)c3cc(cc(c3)F)Cl)CC2)cnc1C
• Canonical SMILES: Cc1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C19H16ClFN4O2/c1-10-17(18-23-11(2)27-24-18)16-3-4-25(9-13(16)8-22-10)19(26)12-5-14(20)7-15(21)6-12/h5-8H,3-4,9H2,1-2H3
• InChIKey: PMYQNPBSKGOJPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-5-fluorobenzoyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(3-chloro-5-fluorobenzoyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(3-chloro-5-fluorobenzoyl)-6-methyl-5-(5-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0181725
• LogD (pH = 7.4): 3.041369
• Log P: 3.0416734
• 摩尔折射率: 110.7757 cm^3
• 极化性: 37.19056 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.2
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 2