7-(2-methylphenyl)-4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 362263
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCC
• Canonical SMILES: CCCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C19H23NO2/c1-3-8-20-9-10-22-19-16(13-20)11-15(12-18(19)21)17-7-5-4-6-14(17)2/h4-7,11-12,21H,3,8-10,13H2,1-2H3
• InChIKey: JOEIKGZNPKBSRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.655564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0028665
• LogD (pH = 7.4): 3.7398903
• Log P: 4.2025743
• 摩尔折射率: 90.5258 cm^3
• 极化性: 36.22682 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.71
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3