1-[2-(5-methylfuran-2-yl)phenyl]-3-[2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 566365
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(oc(cc1)C)c1c(NC(=O)NCCN2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1ccc(o1)C)NCCN1CCCC1
• InChI: InChI=1S/C18H23N3O2/c1-14-8-9-17(23-14)15-6-2-3-7-16(15)20-18(22)19-10-13-21-11-4-5-12-21/h2-3,6-9H,4-5,10-13H2,1H3,(H2,19,20,22)
• InChIKey: OXKUBBNEXGVFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methylfuran-2-yl)phenyl]-3-[2-(pyrrolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-[2-(5-methylfuran-2-yl)phenyl]-3-[2-(pyrrolidin-1-yl)ethyl]urea
• 别名: N-[2-(5-methyl-2-furyl)phenyl]-N'-(2-pyrrolidin-1-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 12.472474
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.43514195
• LogD (pH = 7.4): 1.3176608
• Log P: 2.432562
• 摩尔折射率: 92.7313 cm^3
• 极化性: 35.93825 Å^3
• 极化表面积: 57.51 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: 3.49
• LOG S: -4.47
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 5