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

• ChemBase编号: 421973
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1c(sc2c1CCCC2)CN(C(=O)CCc1nc2c(nc1O)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)CCCC2)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H22N4O2S/c1-24(12-18-22-15-8-4-5-9-17(15)27-18)19(25)11-10-16-20(26)23-14-7-3-2-6-13(14)21-16/h2-3,6-7H,4-5,8-12H2,1H3,(H,23,26)
• InChIKey: LHNXTFRLSZIWTE-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-1,3-benzothiazol-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-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): 3.101234
• LogD (pH = 7.4): 3.1015513
• Log P: 3.101655
• 摩尔折射率: 102.9897 cm^3
• 极化性: 40.919807 Å^3
• 极化表面积: 79.21 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: 1
• Log P: 3.86
• LOG S: -5.29
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5