{4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase编号: 506470
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: n1c(cc(o1)CN1Cc2c(OCC1)ccc(c2)CO)c1ccccc1
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H20N2O3/c23-14-15-6-7-20-17(10-15)12-22(8-9-24-20)13-18-11-19(21-25-18)16-4-2-1-3-5-16/h1-7,10-11,23H,8-9,12-14H2
• InChIKey: XKJQSTMIYIPDSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC传统名: {4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• 别名: {4-[(3-phenylisoxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.99146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3961772
• LogD (pH = 7.4): 2.727617
• Log P: 2.8601918
• 摩尔折射率: 96.6071 cm^3
• 极化性: 38.155052 Å^3
• 极化表面积: 58.73 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: 1.42
• LOG S: -1.86
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4