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

• ChemBase编号: 482950
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: N1(C(=O)C2OCCCC2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C1CCCCO1
• InChI: InChI=1S/C22H25NO4/c1-15-6-2-3-7-18(15)16-12-17-14-23(9-11-27-21(17)19(24)13-16)22(25)20-8-4-5-10-26-20/h2-3,6-7,12-13,20,24H,4-5,8-11,14H2,1H3
• InChIKey: XBJYJHNGECFFMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.644259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5575922
• LogD (pH = 7.4): 3.5551724
• Log P: 3.557623
• 摩尔折射率: 103.8651 cm^3
• 极化性: 41.32957 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2