3-[2-(5-methylfuran-2-yl)ethyl]-1-[4-(piperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 451381
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CCCCC1)c1ccc(NC(=O)NCCc2oc(cc2)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N1CCCCC1)NCCc1ccc(o1)C
• InChI: InChI=1S/C20H25N3O3/c1-15-5-10-18(26-15)11-12-21-20(25)22-17-8-6-16(7-9-17)19(24)23-13-3-2-4-14-23/h5-10H,2-4,11-14H2,1H3,(H2,21,22,25)
• InChIKey: PORDMROFVIJUGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-methylfuran-2-yl)ethyl]-1-[4-(piperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-[2-(5-methylfuran-2-yl)ethyl]-1-[4-(piperidine-1-carbonyl)phenyl]urea
• 别名: N-[2-(5-methyl-2-furyl)ethyl]-N'-[4-(piperidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.977517
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.293686
• LogD (pH = 7.4): 2.293685
• Log P: 2.2936862
• 摩尔折射率: 102.5268 cm^3
• 极化性: 37.730404 Å^3
• 极化表面积: 74.58 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.0
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5