1-{[3-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 424694
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2Cc3c(OCC2)cccc3)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O4/c23-15-5-7-21(8-6-15)13-16-11-17(20-26-16)19(24)22-9-10-25-18-4-2-1-3-14(18)12-22/h1-4,11,15,23H,5-10,12-13H2
• InChIKey: MNUAKTCJOCPPEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-{[3-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)isoxazol-5-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78706676
• LogD (pH = 7.4): 0.4844592
• Log P: 0.5963684
• 摩尔折射率: 97.2511 cm^3
• 极化性: 36.72101 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: -1.52
• LOG S: -1.82
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3