methyl 4-{[9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzoate

• ChemBase编号: 473520
• 分子式: C28H26N2O4
• 平均质量: 454.51704
• 单一同位素质量: 454.18925732
• SMILES: c12c(c(cc(c1)c1cc3c(nc1)cccc3)OC)OCCN(C2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2OC)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C28H26N2O4/c1-32-26-15-22(23-13-21-5-3-4-6-25(21)29-16-23)14-24-18-30(11-12-34-27(24)26)17-19-7-9-20(10-8-19)28(31)33-2/h3-10,13-16H,11-12,17-18H2,1-2H3
• InChIKey: SWNKDBZHOPXFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}benzoate
• 别名: methyl 4-{[9-methoxy-7-(3-quinolinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3433218
• LogD (pH = 7.4): 4.783278
• Log P: 4.960605
• 摩尔折射率: 131.2535 cm^3
• 极化性: 53.313732 Å^3
• 极化表面积: 60.89 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: 6
• 质子供体: 0
• Log P: 5.25
• LOG S: -5.36
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4