1-methyl-1-[1-(1,2-oxazol-3-yl)ethyl]-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 630470
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)N(C(c1nocc1)C)C)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)Nc1cc2c(cc1C)n(c(=O)n2C)C
• InChI: InChI=1S/C17H21N5O3/c1-10-8-14-15(22(5)17(24)21(14)4)9-13(10)18-16(23)20(3)11(2)12-6-7-25-19-12/h6-9,11H,1-5H3,(H,18,23)
• InChIKey: KTJZEASMGWIRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-[1-(1,2-oxazol-3-yl)ethyl]-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-methyl-1-[1-(1,2-oxazol-3-yl)ethyl]-3-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-N'-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.359519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.839601
• LogD (pH = 7.4): 1.8396007
• Log P: 1.8396012
• 摩尔折射率: 94.6272 cm^3
• 极化性: 34.540054 Å^3
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.54
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 3