4-(1-ethylpiperidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 698661
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C23H30N2O2/c1-3-24-10-8-20(9-11-24)25-12-13-27-23-19(16-25)14-18(15-22(23)26)21-7-5-4-6-17(21)2/h4-7,14-15,20,26H,3,8-13,16H2,1-2H3
• InChIKey: NXTVUHJTJUDDLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.838733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40605515
• LogD (pH = 7.4): 1.8470174
• Log P: 3.2356584
• 摩尔折射率: 111.4529 cm^3
• 极化性: 44.39051 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.27
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3