7-(5-chloro-2-methoxyphenyl)-4-[(3,4-difluorophenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 500763
• 分子式: C24H22ClF2NO3
• 平均质量: 445.8861864
• 单一同位素质量: 445.12562769
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c1)OC)OCCN(C2)Cc1cc(c(cc1)F)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(c(c1)F)F)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C24H22ClF2NO3/c1-29-22-6-4-18(25)12-19(22)16-10-17-14-28(7-8-31-24(17)23(11-16)30-2)13-15-3-5-20(26)21(27)9-15/h3-6,9-12H,7-8,13-14H2,1-2H3
• InChIKey: WEORAZBXDQVOJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloro-2-methoxyphenyl)-4-[(3,4-difluorophenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloro-2-methoxyphenyl)-4-[(3,4-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-methoxyphenyl)-4-(3,4-difluorobenzyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6863136
• LogD (pH = 7.4): 5.4995823
• Log P: 5.531251
• 摩尔折射率: 117.0077 cm^3
• 极化性: 45.91026 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 5.76
• LOG S: -5.69
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3