1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

• ChemBase编号: 358246
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N([C@@H]1[C@@H](O)COC1)CC)cc2)C
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C15H19N3O5/c1-3-18(11-7-22-8-12(11)19)14(20)16-9-4-5-10-13(6-9)23-15(21)17(10)2/h4-6,11-12,19H,3,7-8H2,1-2H3,(H,16,20)/t11-,12-/m0/s1
• InChIKey: HIUAGFVIGIZMPE-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea
• IUPAC传统名: 1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.919933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.114949256
• LogD (pH = 7.4): 0.11494803
• Log P: 0.114949286
• 摩尔折射率: 82.169 cm^3
• 极化性: 31.074331 Å^3
• 极化表面积: 91.34 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: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.79
• 极化表面积: 96.94 Å^2
• 可自由旋转的化学键: 3