1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 390384
• 分子式: C21H19ClN2O4
• 平均质量: 398.83956
• 单一同位素质量: 398.10333478
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)Cc2onc(c2)C)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C21H19ClN2O4/c1-13-7-18(28-23-13)11-20(26)24-5-6-27-21-16(12-24)8-15(10-19(21)25)14-3-2-4-17(22)9-14/h2-4,7-10,25H,5-6,11-12H2,1H3
• InChIKey: UHSZJWNHTWMZRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 7-(3-chlorophenyl)-4-[(3-methylisoxazol-5-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0102658
• LogD (pH = 7.4): 3.0078306
• Log P: 3.0103018
• 摩尔折射率: 105.9209 cm^3
• 极化性: 41.444805 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.28
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3