7-{[5-(methoxymethyl)furan-2-yl]methyl}-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 454120
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1oc(cc1)COC)CC2
• Canonical SMILES: COCc1ccc(o1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-26-16-19-9-8-18(27-19)15-24-12-11-21-23-22-20(25(21)14-13-24)10-7-17-5-3-2-4-6-17/h2-6,8-9H,7,10-16H2,1H3
• InChIKey: IMKCVEXCJCCGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[5-(methoxymethyl)furan-2-yl]methyl}-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-{[5-(methoxymethyl)furan-2-yl]methyl}-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-{[5-(methoxymethyl)-2-furyl]methyl}-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08864215
• LogD (pH = 7.4): 1.7653358
• Log P: 2.180522
• 摩尔折射率: 106.9375 cm^3
• 极化性: 40.058086 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.59
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6