3-cyclopropyl-1-[4-(furan-2-ylmethoxy)phenyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 848710
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)Nc1ccc(OCc2occc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)Nc1ccc(cc1)OCc1ccco1
• InChI: InChI=1S/C20H22N4O3/c1-23-11-10-21-19(23)13-24(16-6-7-16)20(25)22-15-4-8-17(9-5-15)27-14-18-3-2-12-26-18/h2-5,8-12,16H,6-7,13-14H2,1H3,(H,22,25)
• InChIKey: IRLOZHDZLOXXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[4-(furan-2-ylmethoxy)phenyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea
• IUPAC传统名: 3-cyclopropyl-1-[4-(furan-2-ylmethoxy)phenyl]-3-[(1-methylimidazol-2-yl)methyl]urea
• 别名: N-cyclopropyl-N'-[4-(2-furylmethoxy)phenyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.929407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7722323
• LogD (pH = 7.4): 2.3026035
• Log P: 2.3202214
• 摩尔折射率: 101.8601 cm^3
• 极化性: 38.296417 Å^3
• 极化表面积: 72.53 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.41
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7