N-(dimethyl-1,2-oxazol-4-yl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

• ChemBase编号: 688399
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(NC(=O)N2CCc3n(c(nn3)CCc3ccccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2CCc1ccccc1)Nc1c(C)noc1C
• InChI: InChI=1S/C20H24N6O2/c1-14-19(15(2)28-24-14)21-20(27)25-11-10-18-23-22-17(26(18)13-12-25)9-8-16-6-4-3-5-7-16/h3-7H,8-13H2,1-2H3,(H,21,27)
• InChIKey: BXOYBIAKONZLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 10.710563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4295468
• LogD (pH = 7.4): 1.429886
• Log P: 1.4300946
• 摩尔折射率: 109.0756 cm^3
• 极化性: 39.334217 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.9
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4