1-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methylurea

• ChemBase编号: 354356
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(oc(nn1)c1ccc(NC(=O)N(CC2(CC2)CO)C)cc1)c1occc1
• Canonical SMILES: OCC1(CC1)CN(C(=O)Nc1ccc(cc1)c1nnc(o1)c1ccco1)C
• InChI: InChI=1S/C19H20N4O4/c1-23(11-19(12-24)8-9-19)18(25)20-14-6-4-13(5-7-14)16-21-22-17(27-16)15-3-2-10-26-15/h2-7,10,24H,8-9,11-12H2,1H3,(H,20,25)
• InChIKey: QCYWCJCEVHPDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methylurea
• IUPAC传统名: 1-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methylurea
• 别名: N'-{4-[5-(2-furyl)-1,3,4-oxadiazol-2-yl]phenyl}-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.752401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2937965
• LogD (pH = 7.4): 1.2937948
• Log P: 1.2937967
• 摩尔折射率: 121.0256 cm^3
• 极化性: 38.016804 Å^3
• 极化表面积: 104.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.48
• 极化表面积: 104.63 Å^2
• 可自由旋转的化学键: 6