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

• ChemBase编号: 766743
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCC1Cc2c(OC1)cccc2)OC
• Canonical SMILES: COc1nc2ccccc2nc1CCC(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-27-22-19(24-17-7-3-4-8-18(17)25-22)10-11-21(26)23-13-15-12-16-6-2-5-9-20(16)28-14-15/h2-9,15H,10-14H2,1H3,(H,23,26)
• InChIKey: CEJMAEBNBBUZFZ-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-methoxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(3-methoxyquinoxalin-2-yl)propanamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-(3-methoxyquinoxalin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.366737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8972857
• LogD (pH = 7.4): 2.8972907
• Log P: 2.8972907
• 摩尔折射率: 104.9028 cm^3
• 极化性: 42.217308 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.86
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6