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

• ChemBase编号: 665564
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN1C(C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)Cc1cc2ccc(cc2[nH]c1=O)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-3-20-6-7-21(11(2)17(20)23)10-13-8-12-4-5-14(18)9-15(12)19-16(13)22/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,19,22)
• InChIKey: OYFTVJQNXFVGDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]-1H-quinolin-2-one
• 别名: 7-chloro-3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.278062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0766658
• LogD (pH = 7.4): 1.8674423
• Log P: 1.897153
• 摩尔折射率: 92.9163 cm^3
• 极化性: 34.76864 Å^3
• 极化表面积: 52.65 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.2
• 极化表面积: 56.41 Å^2