3-methyl-1-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 639952
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CCC(=O)N1c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-15-21(26)24(19-11-5-3-9-17(19)22-15)14-12-20(25)23-13-6-8-16-7-2-4-10-18(16)23/h2-5,7,9-11H,6,8,12-14H2,1H3
• InChIKey: YBEMAULOLWJXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylquinoxalin-2-one
• 别名: 1-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]-3-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 19.370314
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5908258
• LogD (pH = 7.4): 2.5908422
• Log P: 2.5908425
• 摩尔折射率: 102.1583 cm^3
• 极化性: 38.133938 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.16
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3