3-[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 616384
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2c3c(no2)cccc3)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1onc2c1cccc2
• InChI: InChI=1S/C18H21N5O3/c1-3-23-16(19-21(2)18(23)25)12-8-10-22(11-9-12)17(24)15-13-6-4-5-7-14(13)20-26-15/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: SSZZZNSYWBFPMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(2,1-benzisoxazol-3-ylcarbonyl)piperidin-4-yl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4718698
• LogD (pH = 7.4): 1.4718698
• Log P: 1.4718698
• 摩尔折射率: 95.7733 cm^3
• 极化性: 36.735638 Å^3
• 极化表面积: 82.25 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: 5
• 质子供体: 0
• Log P: -1.48
• LOG S: -1.84
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 3