1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

• ChemBase编号: 635772
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(noc2c1CCCC2)CN(C(=O)Nc1cc(c2nnc([nH]2)CC)ccc1)C
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H24N6O2/c1-3-18-22-19(24-23-18)13-7-6-8-14(11-13)21-20(27)26(2)12-16-15-9-4-5-10-17(15)28-25-16/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,21,27)(H,22,23,24)
• InChIKey: GYJSUUXUYCMDCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• IUPAC传统名: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• 别名: N'-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.397763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4799387
• LogD (pH = 7.4): 2.480652
• Log P: 2.4810503
• 摩尔折射率: 119.7774 cm^3
• 极化性: 40.061676 Å^3
• 极化表面积: 99.94 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: 1.56
• LOG S: -3.3
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5