7-fluoro-3-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 826233
• 分子式: C22H20FN3OS
• 平均质量: 393.4771032
• 单一同位素质量: 393.1311115
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1cc2ccc(cc2[nH]c1=O)F)Cc1ccncc1
• InChI: InChI=1S/C22H20FN3OS/c1-15-2-5-20(28-15)14-26(12-16-6-8-24-9-7-16)13-18-10-17-3-4-19(23)11-21(17)25-22(18)27/h2-11H,12-14H2,1H3,(H,25,27)
• InChIKey: WTYGNTPCXLJXGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)-1H-quinolin-2-one
• 别名: 7-fluoro-3-{[[(5-methyl-2-thienyl)methyl](pyridin-4-ylmethyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.096667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9928445
• LogD (pH = 7.4): 3.742154
• Log P: 4.353386
• 摩尔折射率: 112.3687 cm^3
• 极化性: 41.552334 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.35
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6