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

• ChemBase编号: 354819
• 分子式: C25H24FNO5
• 平均质量: 437.4601632
• 单一同位素质量: 437.16385109
• SMILES: N1(C(=O)c2ccc(cc2)F)Cc2c(c(cc(c3c(OC)cccc3OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccc(cc1)F)c1c(OC)cccc1OC
• InChI: InChI=1S/C25H24FNO5/c1-29-20-5-4-6-21(30-2)23(20)17-13-18-15-27(11-12-32-24(18)22(14-17)31-3)25(28)16-7-9-19(26)10-8-16/h4-10,13-14H,11-12,15H2,1-3H3
• InChIKey: AGKJCNURFXKYPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,6-dimethoxyphenyl)-4-(4-fluorobenzoyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,6-dimethoxyphenyl)-4-(4-fluorobenzoyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,6-dimethoxyphenyl)-4-(4-fluorobenzoyl)-9-methoxy-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): 3.9834285
• LogD (pH = 7.4): 3.9834287
• Log P: 3.9834287
• 摩尔折射率: 118.7788 cm^3
• 极化性: 46.37762 Å^3
• 极化表面积: 57.23 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: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.98
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 2