N-cyclopropyl-8-fluoro-N-(1,3-thiazol-5-ylmethyl)quinoline-2-carboxamide

• ChemBase编号: 695745
• 分子式: C17H14FN3OS
• 平均质量: 327.3759632
• 单一同位素质量: 327.0841613
• SMILES: n1c(C(=O)N(C2CC2)Cc2scnc2)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(N(C1CC1)Cc1cncs1)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H14FN3OS/c18-14-3-1-2-11-4-7-15(20-16(11)14)17(22)21(12-5-6-12)9-13-8-19-10-23-13/h1-4,7-8,10,12H,5-6,9H2
• InChIKey: ZFKHWNICNDYYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-8-fluoro-N-(1,3-thiazol-5-ylmethyl)quinoline-2-carboxamide
• IUPAC传统名: N-cyclopropyl-8-fluoro-N-(1,3-thiazol-5-ylmethyl)quinoline-2-carboxamide
• 别名: N-cyclopropyl-8-fluoro-N-(1,3-thiazol-5-ylmethyl)quinoline-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9386437
• LogD (pH = 7.4): 2.938714
• Log P: 2.938715
• 摩尔折射率: 85.5118 cm^3
• 极化性: 33.458908 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.25
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4