3-ethyl-1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea

• ChemBase编号: 531442
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(nc(no1)CC)c1c(NC(=O)N([C@@H]2[C@@H](O)COC2)CC)cccc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1ccccc1c1onc(n1)CC
• InChI: InChI=1S/C17H22N4O4/c1-3-15-19-16(25-20-15)11-7-5-6-8-12(11)18-17(23)21(4-2)13-9-24-10-14(13)22/h5-8,13-14,22H,3-4,9-10H2,1-2H3,(H,18,23)/t13-,14-/m0/s1
• InChIKey: WIGFBSUOJFVNKU-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• IUPAC传统名: 3-ethyl-1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• 别名: N-ethyl-N'-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 11.954099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0234115
• LogD (pH = 7.4): 2.0234003
• Log P: 2.023412
• 摩尔折射率: 103.8159 cm^3
• 极化性: 35.182148 Å^3
• 极化表面积: 100.72 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: 6
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.43
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 5