N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-7-fluoro-2-methyl-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 466106
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1cc(C)nc2c1ccc(c2)F)C(C)C
• InChI: InChI=1S/C19H21FN4O2/c1-5-17-22-23-18(26-17)10-24(11(2)3)19(25)15-8-12(4)21-16-9-13(20)6-7-14(15)16/h6-9,11H,5,10H2,1-4H3
• InChIKey: HOXNCWZCMQEEBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-7-fluoro-2-methyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-7-fluoro-N-isopropyl-2-methylquinoline-4-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-7-fluoro-N-isopropyl-2-methylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0779338
• LogD (pH = 7.4): 2.079014
• Log P: 2.079028
• 摩尔折射率: 96.7592 cm^3
• 极化性: 36.885082 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.24
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5