3-{1-[2-(1,3-benzoxazol-2-yl)acetyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 330289
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)Cc2nc3c(o2)cccc3)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C19H23N5O3/c1-3-24-18(21-22(2)19(24)26)13-8-10-23(11-9-13)17(25)12-16-20-14-6-4-5-7-15(14)27-16/h4-7,13H,3,8-12H2,1-2H3
• InChIKey: ITSATKVTZZQJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(1,3-benzoxazol-2-yl)acetyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(1,3-benzoxazol-2-yl)acetyl]piperidin-4-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(1,3-benzoxazol-2-ylacetyl)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): 1.5163256
• LogD (pH = 7.4): 1.5163261
• Log P: 1.5163262
• 摩尔折射率: 98.5693 cm^3
• 极化性: 38.7633 Å^3
• 极化表面积: 82.25 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: 0.26
• LOG S: -3.42
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 4