3-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 788942
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H23N5O2/c1-3-24-12-10-21-18(24)14-7-6-11-25(13-14)20(27)17-19(26)23(2)16-9-5-4-8-15(16)22-17/h4-5,8-10,12,14H,3,6-7,11,13H2,1-2H3
• InChIKey: ROQVPJQFUUFMSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-1-methylquinoxalin-2-one
• 别名: 3-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1-methyl-2(1H)-quinoxalinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0348946
• LogD (pH = 7.4): 1.674662
• Log P: 1.7037134
• 摩尔折射率: 104.164 cm^3
• 极化性: 38.577835 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.17
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3