N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 605451
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCC1Cc2c(OC1)cccc2)O
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O3/c25-20(22-12-14-11-15-5-1-4-8-19(15)27-13-14)10-9-18-21(26)24-17-7-3-2-6-16(17)23-18/h1-8,14H,9-13H2,(H,22,25)(H,24,26)
• InChIKey: JPIKSGYEHKYXSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-(3-hydroxyquinoxalin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.039253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7513819
• LogD (pH = 7.4): 2.7512982
• Log P: 2.7513967
• 摩尔折射率: 100.4205 cm^3
• 极化性: 40.30103 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.49
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5