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

• ChemBase编号: 682551
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: c12CN(CC3CC=CCC3)CCOc1ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: C1=CCC(CC1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C27H35N3O2/c1-2-5-22(6-3-1)19-30-15-16-31-27-9-8-23(17-24(27)21-30)20-29-13-10-25(11-14-29)32-26-7-4-12-28-18-26/h1-2,4,7-9,12,17-18,22,25H,3,5-6,10-11,13-16,19-21H2
• InChIKey: VWSTVECHMRPDKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohex-3-en-1-ylmethyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(cyclohex-3-en-1-ylmethyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-cyclohexen-1-ylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6057246
• LogD (pH = 7.4): 1.7418964
• Log P: 3.7137434
• 摩尔折射率: 130.3265 cm^3
• 极化性: 50.48306 Å^3
• 极化表面积: 37.83 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: 4.9
• LOG S: -3.54
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6