7-methoxy-3-{[2-(trifluoromethyl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 555551
• 分子式: C16H17F3N2O2
• 平均质量: 326.3135896
• 单一同位素质量: 326.12421245
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1C(C(F)(F)F)CCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCC1C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2/c1-23-12-5-4-10-7-11(15(22)20-13(10)8-12)9-21-6-2-3-14(21)16(17,18)19/h4-5,7-8,14H,2-3,6,9H2,1H3,(H,20,22)
• InChIKey: BZTWRWPABHNHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-{[2-(trifluoromethyl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methoxy-3-{[2-(trifluoromethyl)pyrrolidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-methoxy-3-{[2-(trifluoromethyl)pyrrolidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6819274
• LogD (pH = 7.4): 2.6836352
• Log P: 2.6836576
• 摩尔折射率: 82.2623 cm^3
• 极化性: 29.790503 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.03
• LOG S: -4.17
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3