4-[(4-fluoro-3-methoxyphenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 488847
• 分子式: C28H32FN3O3
• 平均质量: 477.5703832
• 单一同位素质量: 477.24277012
• SMILES: c12CN(Cc3cc(c(cc3)F)OC)CCOc1ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C28H32FN3O3/c1-33-28-16-22(4-6-26(28)29)19-32-13-14-34-27-7-5-21(15-23(27)20-32)18-31-11-8-24(9-12-31)35-25-3-2-10-30-17-25/h2-7,10,15-17,24H,8-9,11-14,18-20H2,1H3
• InChIKey: MPZWASYRYXPSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluoro-3-methoxyphenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(4-fluoro-3-methoxyphenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(4-fluoro-3-methoxybenzyl)-7-{[4-(3-pyridinyloxy)-1-piperidinyl]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): 0.24337895
• LogD (pH = 7.4): 2.923736
• Log P: 3.6708858
• 摩尔折射率: 134.7571 cm^3
• 极化性: 52.139946 Å^3
• 极化表面积: 47.06 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: 6
• 质子供体: 0
• Log P: 4.5
• LOG S: -3.45
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 6