1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 634301
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)NCCN2C(=O)OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnc(o1)C)NCCN1CCCOC1=O
• InChI: InChI=1S/C16H19N5O4/c1-11-19-20-14(25-11)12-3-5-13(6-4-12)18-15(22)17-7-9-21-8-2-10-24-16(21)23/h3-6H,2,7-10H2,1H3,(H2,17,18,22)
• InChIKey: BVRNVTHPEYRHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.891054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.016373983
• LogD (pH = 7.4): -0.016375123
• Log P: -0.016373789
• 摩尔折射率: 101.7726 cm^3
• 极化性: 33.963787 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.01
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5