6-methoxy-3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 745837
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1C(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C18H21N5O2/c1-11-19-17(22-21-11)16-4-3-7-23(16)10-13-8-12-9-14(25-2)5-6-15(12)20-18(13)24/h5-6,8-9,16H,3-4,7,10H2,1-2H3,(H,20,24)(H,19,21,22)
• InChIKey: OFVKTHOAWRSCLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methoxy-3-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-methoxy-3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.364278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9134012
• LogD (pH = 7.4): 1.8769209
• Log P: 1.8320749
• 摩尔折射率: 98.3128 cm^3
• 极化性: 35.96303 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.78
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 4