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

• ChemBase编号: 701819
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: n1c(n[nH]c1CN1Cc2c(OCC1)cccc2)C1CC1
• Canonical SMILES: c1ccc2c(c1)CN(CCO2)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H18N4O/c1-2-4-13-12(3-1)9-19(7-8-20-13)10-14-16-15(18-17-14)11-5-6-11/h1-4,11H,5-10H2,(H,16,17,18)
• InChIKey: DQJDHTRJQPIXSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-cyclopropyl-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: 7.942568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0886548
• LogD (pH = 7.4): 2.209363
• Log P: 2.3193643
• 摩尔折射率: 77.9196 cm^3
• 极化性: 29.398785 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.29
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3