3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[4-(furan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 501636
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1oc(c(c1C)CCCNC(=O)Nc1ccc(OCc2occc2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1ccco1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C20H23N3O4/c1-14-19(15(2)27-23-14)6-3-11-21-20(24)22-16-7-9-17(10-8-16)26-13-18-5-4-12-25-18/h4-5,7-10,12H,3,6,11,13H2,1-2H3,(H2,21,22,24)
• InChIKey: DYHOMCGKAGDORQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[4-(furan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[4-(furan-2-ylmethoxy)phenyl]urea
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-N'-[4-(2-furylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.197538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8812609
• LogD (pH = 7.4): 2.8813143
• Log P: 2.881315
• 摩尔折射率: 103.1129 cm^3
• 极化性: 38.131485 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.43
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 8