1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase编号: 753485
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C2N(C(=O)CCc3nc4c(nc3O)cccc4)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H22N4O3/c1-12-19(13(2)27-23-12)17-8-5-11-24(17)18(25)10-9-16-20(26)22-15-7-4-3-6-14(15)21-16/h3-4,6-7,17H,5,8-11H2,1-2H3,(H,22,26)
• InChIKey: CLTKRMOZNRMOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC传统名: 1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• 别名: 3-{3-[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]-3-oxopropyl}-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0720725
• LogD (pH = 7.4): 2.0720286
• Log P: 2.0721276
• 摩尔折射率: 99.8522 cm^3
• 极化性: 39.1334 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.93
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4