7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 440625
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: c1ccc(cc1)CCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H26N4O2/c1-2-4-18(5-3-1)7-9-22-24-25-23-10-11-26(12-13-27(22)23)17-19-6-8-20-21(16-19)29-15-14-28-20/h1-6,8,16H,7,9-15,17H2
• InChIKey: PDECJAMEJRQHAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46869856
• LogD (pH = 7.4): 2.2198808
• Log P: 2.83763
• 摩尔折射率: 114.0594 cm^3
• 极化性: 43.129585 Å^3
• 极化表面积: 52.41 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: 2.73
• LOG S: -4.22
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5