2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylacetamide

• ChemBase编号: 368581
• 分子式: C24H26ClN3O3
• 平均质量: 439.93454
• 单一同位素质量: 439.16626939
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)CC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CN1CC(C)Oc2c(C1)cc(Cl)cc2)C
• InChI: InChI=1S/C24H26ClN3O3/c1-16-12-28(14-18-11-19(25)7-9-21(18)31-16)15-23(29)27(2)13-17-6-8-22(30-3)24-20(17)5-4-10-26-24/h4-11,16H,12-15H2,1-3H3
• InChIKey: LYXYRZRXPYRJPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7775862
• LogD (pH = 7.4): 3.42918
• Log P: 3.4489155
• 摩尔折射率: 121.0158 cm^3
• 极化性: 48.32146 Å^3
• 极化表面积: 54.9 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: 0
• Log P: 4.72
• LOG S: -3.13
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4