4-[6-(1-hydroxyethyl)pyridin-2-yl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 547403
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(c2nc(C(O)C)ccc2)C1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1cccc(n1)C(O)C)c1ccccc1C
• InChI: InChI=1S/C23H24N2O3/c1-15-6-3-4-7-19(15)17-12-18-14-25(10-11-28-23(18)21(27)13-17)22-9-5-8-20(24-22)16(2)26/h3-9,12-13,16,26-27H,10-11,14H2,1-2H3
• InChIKey: QXBRVPJCBWTCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(1-hydroxyethyl)pyridin-2-yl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[6-(1-hydroxyethyl)pyridin-2-yl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[6-(1-hydroxyethyl)pyridin-2-yl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.64445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0676813
• LogD (pH = 7.4): 4.577851
• Log P: 4.5933194
• 摩尔折射率: 110.6959 cm^3
• 极化性: 43.258774 Å^3
• 极化表面积: 65.82 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: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.24
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3