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

• ChemBase编号: 409306
• 分子式: C28H31N3O3S
• 平均质量: 489.62904
• 单一同位素质量: 489.20861287
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1CCC(Oc2cnccc2)CC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C28H31N3O3S/c1-35-27-7-3-2-6-25(27)28(32)31-15-16-33-26-9-8-21(17-22(26)20-31)19-30-13-10-23(11-14-30)34-24-5-4-12-29-18-24/h2-9,12,17-18,23H,10-11,13-16,19-20H2,1H3
• InChIKey: BMKLUDRGXSRPBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methylsulfanyl)benzoyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[2-(methylsulfanyl)benzoyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[2-(methylthio)benzoyl]-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): 1.1677896
• LogD (pH = 7.4): 2.9717362
• Log P: 3.670668
• 摩尔折射率: 141.1655 cm^3
• 极化性: 54.32962 Å^3
• 极化表面积: 54.9 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: 4.23
• LOG S: -4.42
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5