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

• ChemBase编号: 476226
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: c12c(OCCN(C1)CCC(C)C)ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: CC(CCN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C25H35N3O2/c1-20(2)7-11-28-14-15-29-25-6-5-21(16-22(25)19-28)18-27-12-8-23(9-13-27)30-24-4-3-10-26-17-24/h3-6,10,16-17,20,23H,7-9,11-15,18-19H2,1-2H3
• InChIKey: QMJMRHFZBTYLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylbutyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-methylbutyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-methylbutyl)-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): -1.5310638
• LogD (pH = 7.4): 1.9026335
• Log P: 3.5723
• 摩尔折射率: 121.8871 cm^3
• 极化性: 47.765827 Å^3
• 极化表面积: 37.83 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: 4.52
• LOG S: -3.07
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6