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

• ChemBase编号: 317551
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCN1CCOCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCN1CCOCC1)c1ccccc1C
• InChI: InChI=1S/C22H28N2O3/c1-17-4-2-3-5-20(17)18-14-19-16-24(7-6-23-8-11-26-12-9-23)10-13-27-22(19)21(25)15-18/h2-5,14-15,25H,6-13,16H2,1H3
• InChIKey: NHDKZWNVRRFDPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.651438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1189079
• LogD (pH = 7.4): 2.8065434
• Log P: 3.242672
• 摩尔折射率: 108.3468 cm^3
• 极化性: 43.20159 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.17
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4