3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

• ChemBase编号: 737917
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Nc1cc2oc(=O)[nH]c2cc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C17H21N5O3/c1-4-13-10(2)21-22(11(13)3)8-7-18-16(23)19-12-5-6-14-15(9-12)25-17(24)20-14/h5-6,9H,4,7-8H2,1-3H3,(H,20,24)(H2,18,19,23)
• InChIKey: PEJVDCPIQKUGEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea
• IUPAC传统名: 3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-1-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 9.519609
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9753971
• LogD (pH = 7.4): 1.9748173
• Log P: 1.97797
• 摩尔折射率: 107.0764 cm^3
• 极化性: 34.747677 Å^3
• 极化表面积: 97.28 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: 4
• 质子供体: 3
• Log P: 2.81
• LOG S: -4.1
• 极化表面积: 104.95 Å^2
• 可自由旋转的化学键: 5