3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)propanamide

• ChemBase编号: 690136
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(noc2c1CCCC2)CN(C(=O)CCc1nc2c(nc1O)cccc2)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H22N4O3/c1-24(12-17-13-6-2-5-9-18(13)27-23-17)19(25)11-10-16-20(26)22-15-8-4-3-7-14(15)21-16/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,22,26)
• InChIKey: UUCWCNLOUPXKLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5734355
• LogD (pH = 7.4): 2.5733528
• Log P: 2.5734513
• 摩尔折射率: 99.8913 cm^3
• 极化性: 39.13514 Å^3
• 极化表面积: 92.35 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: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.99
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5