1-{2-[3-(3-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 657236
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C22H23N3O3/c1-3-16-7-6-8-17(11-16)28-18-12-24(13-18)21(26)14-25-20-10-5-4-9-19(20)23-15(2)22(25)27/h4-11,18H,3,12-14H2,1-2H3
• InChIKey: JSQCMBFAHZYIEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-{2-[3-(3-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-3-methylquinoxalin-2-one
• 别名: 1-{2-[3-(3-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-3-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.214865
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.70168
• LogD (pH = 7.4): 2.7016957
• Log P: 2.701696
• 摩尔折射率: 107.6663 cm^3
• 极化性: 40.59267 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 2.4
• LOG S: -4.0
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5