7-(6,7-dimethoxy-4-methylquinolin-2-yl)-4-(3-fluorobenzoyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 709301
• 分子式: C29H27FN2O5
• 平均质量: 502.5334832
• 单一同位素质量: 502.19040019
• SMILES: N1(C(=O)c2cc(F)ccc2)Cc2c(c(cc(c3nc4c(cc(c(c4)OC)OC)c(c3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)F)c1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C29H27FN2O5/c1-17-10-23(31-24-15-26(35-3)25(34-2)14-22(17)24)19-11-20-16-32(8-9-37-28(20)27(13-19)36-4)29(33)18-6-5-7-21(30)12-18/h5-7,10-15H,8-9,16H2,1-4H3
• InChIKey: SDBFOMKTYGOBJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6,7-dimethoxy-4-methylquinolin-2-yl)-4-(3-fluorobenzoyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(6,7-dimethoxy-4-methylquinolin-2-yl)-4-(3-fluorobenzoyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(6,7-dimethoxy-4-methyl-2-quinolinyl)-4-(3-fluorobenzoyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.8925366
• LogD (pH = 7.4): 5.03813
• Log P: 5.040355
• 摩尔折射率: 137.3693 cm^3
• 极化性: 54.740353 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.88
• LOG S: -6.24
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 2