3-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 850666
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(onc1CNC(=O)Nc1c(c(N2CCCC2)ccc1)C)c1occc1
• Canonical SMILES: O=C(Nc1cccc(c1C)N1CCCC1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H21N5O3/c1-13-14(6-4-7-15(13)24-9-2-3-10-24)21-19(25)20-12-17-22-18(27-23-17)16-8-5-11-26-16/h4-8,11H,2-3,9-10,12H2,1H3,(H2,20,21,25)
• InChIKey: TZEHIKXCTPNKBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-N'-(2-methyl-3-pyrrolidin-1-ylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.610061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4143121
• LogD (pH = 7.4): 3.4685535
• Log P: 3.469291
• 摩尔折射率: 113.7371 cm^3
• 极化性: 37.783268 Å^3
• 极化表面积: 96.43 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: 5
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.25
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 5