3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-5-(propan-2-yl)-1,2-oxazole

• ChemBase编号: 682270
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCc2n(c(nn2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-15(2)18-14-17(24-28-18)21(27)25-11-10-20-23-22-19(26(20)13-12-25)9-8-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3
• InChIKey: WMPRRRSJAGHHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-5-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-isopropyl-3-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1,2-oxazole
• 别名: 7-[(5-isopropylisoxazol-3-yl)carbonyl]-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): 2.5180142
• LogD (pH = 7.4): 2.5185387
• Log P: 2.5185454
• 摩尔折射率: 108.6464 cm^3
• 极化性: 39.90646 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.85
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5