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

• ChemBase编号: 603146
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)C2CCNCC2)Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CCNCC1
• InChI: InChI=1S/C22H26N2O3/c1-15-2-4-16(5-3-15)18-12-19-14-24(10-11-27-21(19)20(25)13-18)22(26)17-6-8-23-9-7-17/h2-5,12-13,17,23,25H,6-11,14H2,1H3
• InChIKey: ZYWSCWHWHRSBMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.535022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44896632
• LogD (pH = 7.4): 0.20558806
• Log P: 1.9761574
• 摩尔折射率: 105.956 cm^3
• 极化性: 42.176205 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.08
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2