3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-[4-(furan-2-ylmethoxy)phenyl]-3-methylurea

• ChemBase编号: 459683
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C(=O)(N(Cc1noc(c1)C1CC1)C)Nc1ccc(OCc2occc2)cc1
• Canonical SMILES: O=C(N(Cc1noc(c1)C1CC1)C)Nc1ccc(cc1)OCc1ccco1
• InChI: InChI=1S/C20H21N3O4/c1-23(12-16-11-19(27-22-16)14-4-5-14)20(24)21-15-6-8-17(9-7-15)26-13-18-3-2-10-25-18/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,21,24)
• InChIKey: LSKOWVFBGMHQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-[4-(furan-2-ylmethoxy)phenyl]-3-methylurea
• IUPAC传统名: 3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-[4-(furan-2-ylmethoxy)phenyl]-3-methylurea
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-N'-[4-(2-furylmethoxy)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.993934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7456315
• LogD (pH = 7.4): 2.7456322
• Log P: 2.7456324
• 摩尔折射率: 100.7333 cm^3
• 极化性: 37.488377 Å^3
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.84
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 7