4-[(3,4-dimethoxyphenyl)methyl]-7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 407437
• 分子式: C29H34FN3O3
• 平均质量: 491.5969632
• 单一同位素质量: 491.25842018
• SMILES: c12CN(Cc3cc(c(cc3)OC)OC)CCOc1ccc(c2)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C29H34FN3O3/c1-34-28-10-4-23(18-29(28)35-2)20-32-15-16-36-27-9-3-22(17-24(27)21-32)19-31-11-13-33(14-12-31)26-7-5-25(30)6-8-26/h3-10,17-18H,11-16,19-21H2,1-2H3
• InChIKey: FFRLOYDJNNWWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-dimethoxyphenyl)methyl]-7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3,4-dimethoxyphenyl)methyl]-7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3,4-dimethoxybenzyl)-7-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-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): 1.5949689
• LogD (pH = 7.4): 4.337243
• Log P: 4.8169155
• 摩尔折射率: 141.9416 cm^3
• 极化性: 54.177742 Å^3
• 极化表面积: 37.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.87
• LOG S: -3.51
• 极化表面积: 37.41 Å^2
• 可自由旋转的化学键: 5