N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase编号: 776754
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)c1cc2c(OCCC2)cc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNC(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H17FN2O3/c21-16-5-3-12-8-15(20(25)23-17(12)10-16)11-22-19(24)14-4-6-18-13(9-14)2-1-7-26-18/h3-6,8-10H,1-2,7,11H2,(H,22,24)(H,23,25)
• InChIKey: UIWNFNLWMICJOX-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-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC传统名: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• 别名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]chromane-6-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.93
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.7475486
• LogD (pH = 7.4): 2.7475479
• Log P: 2.7475488
• 摩尔折射率: 97.773 cm^3
• 极化性: 35.503094 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.091256
• 质子受体: 3