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

• ChemBase编号: 829765
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2CCc3n(c(nn3)C(C)C)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCn2c(CC1)nnc2C(C)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-13(2)19-22-21-16-9-10-24(11-12-25(16)19)20(26)17-14(3)27-23-18(17)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3
• InChIKey: UBOPWESXGYOFEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-phenyl-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1,2-oxazole
• IUPAC传统名: 4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-5-methyl-3-phenyl-1,2-oxazole
• 别名: 3-isopropyl-7-[(5-methyl-3-phenyl-4-isoxazolyl)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): 2.2424433
• LogD (pH = 7.4): 2.2428837
• Log P: 2.2428892
• 摩尔折射率: 104.6655 cm^3
• 极化性: 39.47856 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: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -4.61
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 2