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

• ChemBase编号: 637465
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)CC1CC(OCC1)(C)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CC1CCOC(C1)(C)C)c1cccnc1
• InChI: InChI=1S/C22H28N2O3/c1-22(2)12-16(5-8-27-22)14-24-7-9-26-21-19(15-24)10-18(11-20(21)25)17-4-3-6-23-13-17/h3-4,6,10-11,13,16,25H,5,7-9,12,14-15H2,1-2H3
• InChIKey: QNPHCYDXQSALLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.643395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.036787618
• LogD (pH = 7.4): 1.7582667
• Log P: 2.623858
• 摩尔折射率: 106.4056 cm^3
• 极化性: 42.6868 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.08
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3