7-(2-methylphenyl)-4-[(1-methylpiperidin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 628690
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C23H30N2O2/c1-17-5-3-4-6-21(17)19-13-20-16-25(11-12-27-23(20)22(26)14-19)15-18-7-9-24(2)10-8-18/h3-6,13-14,18,26H,7-12,15-16H2,1-2H3
• InChIKey: CTJYFHDOFSYCKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.812567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8115824
• LogD (pH = 7.4): 1.4002293
• Log P: 3.350672
• 摩尔折射率: 111.5223 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: 3.73
• LOG S: -4.05
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3