3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)-3-(propan-2-yl)urea

• ChemBase编号: 569026
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C(=O)(N(Cc1nnc(o1)CC)C(C)C)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1ccc2c(c1)CC(=O)N2)C(C)C
• InChI: InChI=1S/C17H21N5O3/c1-4-15-20-21-16(25-15)9-22(10(2)3)17(24)18-12-5-6-13-11(7-12)8-14(23)19-13/h5-7,10H,4,8-9H2,1-3H3,(H,18,24)(H,19,23)
• InChIKey: ZXQWLCKIBPTNIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)-3-(propan-2-yl)urea
• IUPAC传统名: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-isopropyl-1-(2-oxo-1,3-dihydroindol-5-yl)urea
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.952491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7996299
• LogD (pH = 7.4): 0.7996288
• Log P: 0.79963
• 摩尔折射率: 96.0182 cm^3
• 极化性: 34.38882 Å^3
• 极化表面积: 100.36 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: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.23
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5