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

• ChemBase编号: 681429
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nc(nn1C(C)C)Cn1ncnc1)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: CC(n1nc(nc1CN1CCOc2c(C1)cccc2)Cn1cncn1)C
• InChI: InChI=1S/C18H23N7O/c1-14(2)25-18(21-17(22-25)10-24-13-19-12-20-24)11-23-7-8-26-16-6-4-3-5-15(16)9-23/h3-6,12-14H,7-11H2,1-2H3
• InChIKey: BIAGSVMIOVCWAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3098066
• LogD (pH = 7.4): 1.6640627
• Log P: 1.6710992
• 摩尔折射率: 122.4802 cm^3
• 极化性: 37.419823 Å^3
• 极化表面积: 73.89 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: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.97
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 5