N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 404758
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCC(N1CCCC1)c1occc1)O
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C21H24N4O3/c26-20(10-9-17-21(27)24-16-7-2-1-6-15(16)23-17)22-14-18(19-8-5-13-28-19)25-11-3-4-12-25/h1-2,5-8,13,18H,3-4,9-12,14H2,(H,22,26)(H,24,27)
• InChIKey: LSAVEEPDBPXDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.041027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1899088
• LogD (pH = 7.4): 1.568007
• Log P: 2.231866
• 摩尔折射率: 104.1823 cm^3
• 极化性: 41.69473 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.7
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7