N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 748287
• 分子式: C17H16FN3O2S
• 平均质量: 345.3912432
• 单一同位素质量: 345.09472599
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C17H16FN3O2S/c1-10-15(24-9-20-10)4-5-16(22)19-8-12-6-11-2-3-13(18)7-14(11)21-17(12)23/h2-3,6-7,9H,4-5,8H2,1H3,(H,19,22)(H,21,23)
• InChIKey: PIVRYWYIAADKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.071128
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7677659
• LogD (pH = 7.4): 1.7680942
• Log P: 1.7680993
• 摩尔折射率: 91.7896 cm^3
• 极化性: 33.58946 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.4
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5