3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-[4-(pyridin-3-yloxy)phenyl]urea

• ChemBase编号: 750326
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1ccc(Oc2cnccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCC1)C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C20H21N5O3/c1-25(13-18-23-19(28-24-18)14-4-2-5-14)20(26)22-15-7-9-16(10-8-15)27-17-6-3-11-21-12-17/h3,6-12,14H,2,4-5,13H2,1H3,(H,22,26)
• InChIKey: MYGOATMQJJBZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-[4-(pyridin-3-yloxy)phenyl]urea
• IUPAC传统名: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-[4-(pyridin-3-yloxy)phenyl]urea
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-N'-[4-(pyridin-3-yloxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.850123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0381243
• LogD (pH = 7.4): 3.0851765
• Log P: 3.0858188
• 摩尔折射率: 104.6553 cm^3
• 极化性: 38.907074 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.82
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6