4-methoxy-2-{[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol

• ChemBase编号: 728850
• 分子式: C29H30N2O5
• 平均质量: 486.5589
• 单一同位素质量: 486.21547207
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)Cc1c(ccc(c1)OC)O)C)cccc2OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2OC)c1cc(C)c2c(n1)c(OC)ccc2)O
• InChI: InChI=1S/C29H30N2O5/c1-18-12-24(30-28-23(18)6-5-7-26(28)34-3)19-13-21-17-31(10-11-36-29(21)27(15-19)35-4)16-20-14-22(33-2)8-9-25(20)32/h5-9,12-15,32H,10-11,16-17H2,1-4H3
• InChIKey: FYJJAHATISQEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-{[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol
• IUPAC传统名: 4-methoxy-2-{[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}phenol
• 别名: 4-methoxy-2-{[9-methoxy-7-(8-methoxy-4-methyl-2-quinolinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.169678
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1293604
• LogD (pH = 7.4): 4.7971797
• Log P: 5.0432925
• 摩尔折射率: 138.8047 cm^3
• 极化性: 56.27395 Å^3
• 极化表面积: 73.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.71
• LOG S: -5.19
• 极化表面积: 73.28 Å^2
• 可自由旋转的化学键: 3