4-[(8-methoxyquinolin-2-yl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 500255
• 分子式: C24H22N2O3S
• 平均质量: 418.50808
• 单一同位素质量: 418.13511357
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C24H22N2O3S/c1-28-21-5-2-4-16-7-8-19(25-23(16)21)15-26-9-10-29-24-18(14-26)12-17(13-20(24)27)22-6-3-11-30-22/h2-8,11-13,27H,9-10,14-15H2,1H3
• InChIKey: NHNUWPDUQXFDOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-methoxyquinolin-2-yl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(8-methoxyquinolin-2-yl)methyl]-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(8-methoxy-2-quinolinyl)methyl]-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.517247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9383214
• LogD (pH = 7.4): 4.494076
• Log P: 4.5121827
• 摩尔折射率: 117.5768 cm^3
• 极化性: 48.131012 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.82
• LOG S: -4.81
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3