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

• ChemBase编号: 382202
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(nnc(o1)CC)CN(C(=O)Nc1ccc(OCC2OCCC2)cc1)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1ccc(cc1)OCC1CCCO1)C
• InChI: InChI=1S/C18H24N4O4/c1-3-16-20-21-17(26-16)11-22(2)18(23)19-13-6-8-14(9-7-13)25-12-15-5-4-10-24-15/h6-9,15H,3-5,10-12H2,1-2H3,(H,19,23)
• InChIKey: NMZOCVGODRHCKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.991275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1883603
• LogD (pH = 7.4): 1.1883603
• Log P: 1.1883605
• 摩尔折射率: 98.0418 cm^3
• 极化性: 36.404537 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: 0.88
• LOG S: -2.58
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7