4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 375971
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1c([nH]nc1CCc1ccccc1)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H22N4O/c1-2-6-16(7-3-1)10-11-19-21-20(23-22-19)15-24-12-13-25-18-9-5-4-8-17(18)14-24/h1-9H,10-15H2,(H,21,22,23)
• InChIKey: GYXAEJLPJJNYTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.358081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5697408
• LogD (pH = 7.4): 3.7819839
• Log P: 3.8305237
• 摩尔折射率: 99.8433 cm^3
• 极化性: 37.81019 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.64
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5