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

• ChemBase编号: 839554
• 分子式: C22H21ClN2O3
• 平均质量: 396.86674
• 单一同位素质量: 396.12407022
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H21ClN2O3/c1-27-22-16(5-3-7-24-22)13-25-8-9-28-21-18(14-25)10-17(12-20(21)26)15-4-2-6-19(23)11-15/h2-7,10-12,26H,8-9,13-14H2,1H3
• InChIKey: UPUUPCWEMLVTJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5908694
• LogD (pH = 7.4): 4.4390206
• Log P: 4.476738
• 摩尔折射率: 110.2492 cm^3
• 极化性: 43.78946 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.09
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4