6-ethoxy-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 683996
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CC=CCC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC=CC1
• InChI: InChI=1S/C17H20N2O2/c1-2-21-15-6-7-16-13(11-15)10-14(17(20)18-16)12-19-8-4-3-5-9-19/h3-4,6-7,10-11H,2,5,8-9,12H2,1H3,(H,18,20)
• InChIKey: YQCSXKBERBNECC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-6-ethoxy-1H-quinolin-2-one
• 别名: 3-(3,6-dihydropyridin-1(2H)-ylmethyl)-6-ethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.06513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26554424
• LogD (pH = 7.4): 1.5045259
• Log P: 2.2641568
• 摩尔折射率: 87.4542 cm^3
• 极化性: 32.116886 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: 3.11
• LOG S: -3.93
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4