4-(1-methylpiperidin-4-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 588456
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H26N2O2S/c1-14-3-4-19(25-14)15-11-16-13-22(17-5-7-21(2)8-6-17)9-10-24-20(16)18(23)12-15/h3-4,11-12,17,23H,5-10,13H2,1-2H3
• InChIKey: AOTSPGOEHJFKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methylpiperidin-4-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(1-methylpiperidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(1-methylpiperidin-4-yl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.671336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5898805
• LogD (pH = 7.4): 1.6617672
• Log P: 2.9163287
• 摩尔折射率: 103.6093 cm^3
• 极化性: 41.145554 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.61
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 2