3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-[1-(pyrimidin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 824821
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)NC1CN(c3ncccn3)CCC1)cc2)CC
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H22N6O3/c1-2-25-15-7-6-13(11-16(15)28-19(25)27)22-18(26)23-14-5-3-10-24(12-14)17-20-8-4-9-21-17/h4,6-9,11,14H,2-3,5,10,12H2,1H3,(H2,22,23,26)
• InChIKey: RMTNFCJQYDFVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-[1-(pyrimidin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[1-(pyrimidin-2-yl)piperidin-3-yl]urea
• 别名: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-N'-(1-pyrimidin-2-ylpiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.155721
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8087753
• LogD (pH = 7.4): 1.8109183
• Log P: 1.8109465
• 摩尔折射率: 104.9042 cm^3
• 极化性: 38.64338 Å^3
• 极化表面积: 99.69 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: 2
• Log P: 2.34
• LOG S: -3.99
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 4