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

• ChemBase编号: 427508
• 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)NCC1c2c(CCO1)cccc2)O
• Canonical SMILES: O=C(NCC1OCCc2c1cccc2)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H21N3O3/c25-20(22-13-19-15-6-2-1-5-14(15)11-12-27-19)10-9-18-21(26)24-17-8-4-3-7-16(17)23-18/h1-8,19H,9-13H2,(H,22,25)(H,24,26)
• InChIKey: NDIQVRWRRSTHGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.039252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7400753
• LogD (pH = 7.4): 2.7399917
• Log P: 2.7400901
• 摩尔折射率: 100.5844 cm^3
• 极化性: 40.233463 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: 2.64
• LOG S: -4.1
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5