2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-ol

• ChemBase编号: 702831
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)CCO)C)cccc2OC
• Canonical SMILES: OCCN1CCOc2c(C1)cc(cc2OC)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C23H26N2O4/c1-15-11-19(24-22-18(15)5-4-6-20(22)27-2)16-12-17-14-25(7-9-26)8-10-29-23(17)21(13-16)28-3/h4-6,11-13,26H,7-10,14H2,1-3H3
• InChIKey: USTQMYBRRJNDMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-ol
• IUPAC传统名: 2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanol
• 别名: 2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6090231
• LogD (pH = 7.4): 3.0825112
• Log P: 3.2841535
• 摩尔折射率: 112.0403 cm^3
• 极化性: 46.020973 Å^3
• 极化表面积: 64.05 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: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.6
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 5