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

• ChemBase编号: 431649
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H23NO3/c1-15-5-3-4-6-20(15)17-11-18-13-23(14-19-8-7-16(2)26-19)9-10-25-22(18)21(24)12-17/h3-8,11-12,24H,9-10,13-14H2,1-2H3
• InChIKey: CJTCCLOHYKGGNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.646891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9646518
• LogD (pH = 7.4): 4.2920623
• Log P: 4.426809
• 摩尔折射率: 103.4064 cm^3
• 极化性: 40.726166 Å^3
• 极化表面积: 45.84 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: 3.93
• LOG S: -4.1
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 3