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

• ChemBase编号: 772807
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1n(cc(n1)CN1Cc2c(OCC1)ccc(c2)CO)c1ccccc1
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c24-14-15-6-7-19-16(10-15)11-22(8-9-25-19)12-17-13-23(21-20-17)18-4-2-1-3-5-18/h1-7,10,13,24H,8-9,11-12,14H2
• InChIKey: XYVGZINAUBEEHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.991461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8770697
• LogD (pH = 7.4): 2.3190823
• Log P: 2.3289843
• 摩尔折射率: 96.7199 cm^3
• 极化性: 37.41046 Å^3
• 极化表面积: 63.41 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: 1.54
• LOG S: -1.96
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4