N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 692255
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1c(onc1CNC(=O)c1c2c(nc(c1)C)cc(cc2)F)C1CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C19H19FN4O2/c1-11-8-15(14-7-6-13(20)9-16(14)22-11)18(25)21-10-17-23-19(26-24-17)12-4-2-3-5-12/h6-9,12H,2-5,10H2,1H3,(H,21,25)
• InChIKey: PKYJXMPEOWBKDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.606023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2674859
• LogD (pH = 7.4): 3.2686973
• Log P: 3.2687128
• 摩尔折射率: 94.5436 cm^3
• 极化性: 36.165443 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.16
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4