5-methyl-2-(3-methylthiophen-2-yl)-4-{[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1,3-oxazole

• ChemBase编号: 345866
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n12c(nnc1CCN(Cc1nc(oc1C)c1c(ccs1)C)CC2)C(C)C
• Canonical SMILES: Cc1oc(nc1CN1CCn2c(CC1)nnc2C(C)C)c1sccc1C
• InChI: InChI=1S/C19H25N5OS/c1-12(2)18-22-21-16-5-7-23(8-9-24(16)18)11-15-14(4)25-19(20-15)17-13(3)6-10-26-17/h6,10,12H,5,7-9,11H2,1-4H3
• InChIKey: IHFPLONJMDXSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(3-methylthiophen-2-yl)-4-{[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1,3-oxazole
• IUPAC传统名: 4-({3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole
• 别名: 3-isopropyl-7-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-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): 1.315013
• LogD (pH = 7.4): 2.6811447
• Log P: 2.8273754
• 摩尔折射率: 115.3501 cm^3
• 极化性: 39.60644 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.14
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4