2-methoxy-N-({7-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

• ChemBase编号: 550865
• 分子式: C23H28N6O4
• 平均质量: 452.50622
• 单一同位素质量: 452.21720341
• SMILES: c1(noc(c1)CC(C)C)C(=O)N1CCc2n(c(nn2)CNC(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc2n1CCN(CC2)C(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C23H28N6O4/c1-15(2)12-16-13-18(27-33-16)23(31)28-9-8-20-25-26-21(29(20)11-10-28)14-24-22(30)17-6-4-5-7-19(17)32-3/h4-7,13,15H,8-12,14H2,1-3H3,(H,24,30)
• InChIKey: MSVZHKDTUMOSBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({7-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC传统名: 2-methoxy-N-({7-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• 别名: N-({7-[(5-isobutyl-3-isoxazolyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methoxybenzamide

理论计算性质

JChem

• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.96311
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.197416
• LogD (pH = 7.4): 1.197471
• Log P: 1.1974719
• 摩尔折射率: 123.9387 cm^3
• 极化性: 45.480236 Å^3

Provided by Chembridge

• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 1
• Log P: 0.39
• LOG S: -5.61