3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea

• ChemBase编号: 559608
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(CN(C(=O)Nc2cc(c3nc(no3)CC)ccc2)C)c(onc1C)C
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)NC(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C18H21N5O3/c1-5-16-20-17(26-22-16)13-7-6-8-14(9-13)19-18(24)23(4)10-15-11(2)21-25-12(15)3/h6-9H,5,10H2,1-4H3,(H,19,24)
• InChIKey: GHXWBSPIVOVWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea
• IUPAC传统名: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N'-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.069429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0830016
• LogD (pH = 7.4): 3.083043
• Log P: 3.0830445
• 摩尔折射率: 110.1559 cm^3
• 极化性: 36.3151 Å^3
• 极化表面积: 97.29 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: 1
• Log P: 2.13
• LOG S: -3.61
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 5