N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 626852
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCC(Cc1occc1)CO)O
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H21N3O4/c23-12-13(10-14-4-3-9-26-14)11-20-18(24)8-7-17-19(25)22-16-6-2-1-5-15(16)21-17/h1-6,9,13,23H,7-8,10-12H2,(H,20,24)(H,22,25)
• InChIKey: LYPKGBGMROVUFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.039215
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2948153
• LogD (pH = 7.4): 1.2947315
• Log P: 1.2948301
• 摩尔折射率: 94.7635 cm^3
• 极化性: 37.84141 Å^3
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.23
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 8