2-(2-fluorophenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 429885
• 分子式: C25H26FNO4
• 平均质量: 423.4766432
• 单一同位素质量: 423.18458654
• SMILES: N1(Cc2c(c(c(cc2)OC)OC)OC)CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: COc1ccc(c(c1OC)OC)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C25H26FNO4/c1-28-22-13-12-18(24(29-2)25(22)30-3)15-27-14-17-8-4-7-11-21(17)31-23(16-27)19-9-5-6-10-20(19)26/h4-13,23H,14-16H2,1-3H3
• InChIKey: COIQOXKRVAWKIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-(2-fluorophenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-(2-fluorophenyl)-4-(2,3,4-trimethoxybenzyl)-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): 3.4638672
• LogD (pH = 7.4): 4.6704245
• Log P: 4.763848
• 摩尔折射率: 117.5963 cm^3
• 极化性: 45.55164 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: 4.93
• LOG S: -4.54
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3