3-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 406171
• 分子式: C19H21FN2OS
• 平均质量: 344.4462432
• 单一同位素质量: 344.13586252
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(Cc1cscc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1cc2ccc(cc2[nH]c1=O)F)Cc1cscc1)C
• InChI: InChI=1S/C19H21FN2OS/c1-3-13(2)22(10-14-6-7-24-12-14)11-16-8-15-4-5-17(20)9-18(15)21-19(16)23/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,23)
• InChIKey: LONURNGZHZLPGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[sec-butyl(thiophen-3-ylmethyl)amino]methyl}-1H-quinolin-2-one
• 别名: 3-{[sec-butyl(3-thienylmethyl)amino]methyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.096736
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2476304
• LogD (pH = 7.4): 2.90572
• Log P: 4.3641906
• 摩尔折射率: 98.764 cm^3
• 极化性: 36.621063 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.89
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 6