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

• ChemBase编号: 594783
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: c12CN(Cc3c(C)cccc3)CCOc1ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C28H33N3O2/c1-22-5-2-3-6-24(22)20-31-15-16-32-28-9-8-23(17-25(28)21-31)19-30-13-10-26(11-14-30)33-27-7-4-12-29-18-27/h2-9,12,17-18,26H,10-11,13-16,19-21H2,1H3
• InChIKey: JTFGJFXFTQRMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-methylphenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-methylbenzyl)-7-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 4.95
• LOG S: -3.46
• 极化表面积: 37.83 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4038891
• LogD (pH = 7.4): 3.0063424
• Log P: 4.1992764
• 摩尔折射率: 133.1187 cm^3
• 极化性: 51.770294 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6