5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3,5-dimethyl-4,5-dihydro-1,2-oxazole

• ChemBase编号: 536001
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: C1(C(=O)N2Cc3n(cnc3)CCC2)(ON=C(C1)C)C
• Canonical SMILES: CC1=NOC(C1)(C)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C13H18N4O2/c1-10-6-13(2,19-15-10)12(18)16-4-3-5-17-9-14-7-11(17)8-16/h7,9H,3-6,8H2,1-2H3
• InChIKey: KUPDRDPGIQVTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3,5-dimethyl-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3,5-dimethyl-4H-1,2-oxazole
• 别名: 8-[(3,5-dimethyl-4,5-dihydro-5-isoxazolyl)carbonyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64949137
• LogD (pH = 7.4): -0.1992791
• Log P: -0.16670784
• 摩尔折射率: 70.0359 cm^3
• 极化性: 26.765043 Å^3
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.55
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 1