5-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-3-methyl-1,2-oxazole

• ChemBase编号: 371431
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C(=O)N2CCc3n(c(nn3)Cc3ccccc3)CC2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-13-11-15(25-21-13)18(24)22-8-7-16-19-20-17(23(16)10-9-22)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3
• InChIKey: ANQPFJHRIRWWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-3-methyl-1,2-oxazole
• IUPAC传统名: 5-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-3-methyl-1,2-oxazole
• 别名: 3-benzyl-7-[(3-methylisoxazol-5-yl)carbonyl]-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): 0.6521242
• LogD (pH = 7.4): 0.6524372
• Log P: 0.6524412
• 摩尔折射率: 94.7411 cm^3
• 极化性: 34.470802 Å^3
• 极化表面积: 77.05 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: -0.45
• LOG S: -2.59
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3