7-[(2-methoxynaphthalen-1-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 336863
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n12c(nnc1)CCN(Cc1c3c(ccc1OC)cccc3)CC2
• Canonical SMILES: COc1ccc2c(c1CN1CCn3c(CC1)nnc3)cccc2
• InChI: InChI=1S/C18H20N4O/c1-23-17-7-6-14-4-2-3-5-15(14)16(17)12-21-9-8-18-20-19-13-22(18)11-10-21/h2-7,13H,8-12H2,1H3
• InChIKey: SROBRSUNKBQPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-methoxynaphthalen-1-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(2-methoxynaphthalen-1-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[(2-methoxy-1-naphthyl)methyl]-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): -1.0279617
• LogD (pH = 7.4): 0.7384386
• Log P: 1.7543298
• 摩尔折射率: 92.2518 cm^3
• 极化性: 35.740208 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.49
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 2