6-ethoxy-3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 612400
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1C(C(=O)N(CC1)CC)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(C(=O)C1C)CC
• InChI: InChI=1S/C19H25N3O3/c1-4-21-8-9-22(13(3)19(21)24)12-15-10-14-11-16(25-5-2)6-7-17(14)20-18(15)23/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,20,23)
• InChIKey: CHRSVSBPYSDNPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]-1H-quinolin-2-one
• 别名: 6-ethoxy-3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.065014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6828418
• LogD (pH = 7.4): 1.4633896
• Log P: 1.492245
• 摩尔折射率: 99.3233 cm^3
• 极化性: 37.250675 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.84
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5