3-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide

• ChemBase编号: 433320
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCC(=O)N
• Canonical SMILES: NC(=O)CCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C19H22N2O3/c1-13-4-2-3-5-16(13)14-10-15-12-21(7-6-18(20)23)8-9-24-19(15)17(22)11-14/h2-5,10-11,22H,6-9,12H2,1H3,(H2,20,23)
• InChIKey: GHUQOTYYPFWBEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.651296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2643255
• LogD (pH = 7.4): 1.9355351
• Log P: 2.3505812
• 摩尔折射率: 93.8594 cm^3
• 极化性: 37.377457 Å^3
• 极化表面积: 75.79 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: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.69
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4