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

• ChemBase编号: 787160
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c([nH]nc1Cc1ccccc1)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H20N4O/c1-2-6-15(7-3-1)12-18-20-19(22-21-18)14-23-10-11-24-17-9-5-4-8-16(17)13-23/h1-9H,10-14H2,(H,20,21,22)
• InChIKey: YODAKRNDODWCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(5-benzyl-2H-1,2,4-triazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-benzyl-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: 7.5830793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1406188
• LogD (pH = 7.4): 3.1934257
• Log P: 3.4102845
• 摩尔折射率: 95.2423 cm^3
• 极化性: 36.041306 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.21
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4