7-(2,6-dimethoxyphenyl)-4-[(3-fluorophenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 513418
• 分子式: C25H26FNO4
• 平均质量: 423.4766432
• 单一同位素质量: 423.18458654
• SMILES: c12c(c(cc(c3c(OC)cccc3OC)c1)OC)OCCN(C2)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc(c1)F)c1c(OC)cccc1OC
• InChI: InChI=1S/C25H26FNO4/c1-28-21-8-5-9-22(29-2)24(21)18-13-19-16-27(15-17-6-4-7-20(26)12-17)10-11-31-25(19)23(14-18)30-3/h4-9,12-14H,10-11,15-16H2,1-3H3
• InChIKey: HXISVFQPRHFZSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,6-dimethoxyphenyl)-4-[(3-fluorophenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,6-dimethoxyphenyl)-4-[(3-fluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,6-dimethoxyphenyl)-4-(3-fluorobenzyl)-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): 3.3087604
• LogD (pH = 7.4): 4.5296383
• Log P: 4.626833
• 摩尔折射率: 118.4497 cm^3
• 极化性: 46.906895 Å^3
• 极化表面积: 40.16 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: 4.36
• LOG S: -4.47
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3