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

• ChemBase编号: 607008
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(n[nH]c1=O)CC1CCN(CCn2c(=O)oc3c2cccc3)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H25N5O3/c1-2-23-17(20-21-18(23)25)13-14-7-9-22(10-8-14)11-12-24-15-5-3-4-6-16(15)27-19(24)26/h3-6,14H,2,7-13H2,1H3,(H,21,25)
• InChIKey: CQRXAYUGHPMFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-(2-{4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethyl)-1,3-benzoxazol-2-one
• 别名: 3-(2-{4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethyl)-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 10.52066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0445414
• LogD (pH = 7.4): 0.72319037
• Log P: 1.7200207
• 摩尔折射率: 100.5234 cm^3
• 极化性: 38.578876 Å^3
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.74
• 极化表面积: 89.06 Å^2
• 可自由旋转的化学键: 6