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

• ChemBase编号: 493776
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1c(onc1C)CN(C(=O)Nc1ccc(OCC2OCCCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)OCC1CCCCO1)Cc1onc(n1)C
• InChI: InChI=1S/C19H26N4O4/c1-3-23(12-18-20-14(2)22-27-18)19(24)21-15-7-9-16(10-8-15)26-13-17-6-4-5-11-25-17/h7-10,17H,3-6,11-13H2,1-2H3,(H,21,24)
• InChIKey: AEDNBOCUQDJTOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• 别名: N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N'-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.965288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.619315
• LogD (pH = 7.4): 2.6193147
• Log P: 2.619315
• 摩尔折射率: 102.6387 cm^3
• 极化性: 38.23593 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.17
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7