3-(dimethyl-1,2-oxazol-4-yl)-1-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}propan-1-one

• ChemBase编号: 453828
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n12c(nnc1CCN(C(=O)CCc1c(onc1C)C)CC2)c1ccccc1
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2c1ccccc1)CCc1c(C)noc1C
• InChI: InChI=1S/C20H23N5O2/c1-14-17(15(2)27-23-14)8-9-19(26)24-11-10-18-21-22-20(25(18)13-12-24)16-6-4-3-5-7-16/h3-7H,8-13H2,1-2H3
• InChIKey: ZIPWLUDMOCMPGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}propan-1-one
• 别名: 7-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-3-phenyl-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): 1.4239025
• LogD (pH = 7.4): 1.4240987
• Log P: 1.4241011
• 摩尔折射率: 114.6047 cm^3
• 极化性: 39.007294 Å^3
• 极化表面积: 77.05 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: 2.13
• LOG S: -3.68
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4