4-[3-(methylsulfanyl)propyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 655703
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)CCCSC
• Canonical SMILES: CSCCCN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C18H22N2O2S/c1-23-9-3-6-20-7-8-22-18-16(13-20)10-15(11-17(18)21)14-4-2-5-19-12-14/h2,4-5,10-12,21H,3,6-9,13H2,1H3
• InChIKey: KPAHXWSZHLYBFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(methylsulfanyl)propyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[3-(methylsulfanyl)propyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[3-(methylthio)propyl]-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.611912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43274906
• LogD (pH = 7.4): 2.1911473
• Log P: 2.5969317
• 摩尔折射率: 95.8924 cm^3
• 极化性: 38.426373 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.41
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4