1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase编号: 582836
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)C(=O)CCC=C)C)cccc2OC
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C26H28N2O4/c1-5-6-10-24(29)28-11-12-32-26-19(16-28)14-18(15-23(26)31-4)21-13-17(2)20-8-7-9-22(30-3)25(20)27-21/h5,7-9,13-15H,1,6,10-12,16H2,2-4H3
• InChIKey: SHQUGLNPRMGIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC传统名: 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• 别名: 9-methoxy-7-(8-methoxy-4-methyl-2-quinolinyl)-4-(4-pentenoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.485891
• LogD (pH = 7.4): 4.486823
• Log P: 4.486835
• 摩尔折射率: 123.8922 cm^3
• 极化性: 50.369564 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: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.09
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4