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

• ChemBase编号: 375262
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(onc1CN(C(=O)Nc1c(OCc2ncccc2)cccc1)C)C1CC1
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CC1)C)Nc1ccccc1OCc1ccccn1
• InChI: InChI=1S/C20H21N5O3/c1-25(12-18-23-19(28-24-18)14-9-10-14)20(26)22-16-7-2-3-8-17(16)27-13-15-6-4-5-11-21-15/h2-8,11,14H,9-10,12-13H2,1H3,(H,22,26)
• InChIKey: NMTMKJBPPIWWMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.84786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8910356
• LogD (pH = 7.4): 2.8988395
• Log P: 2.8989549
• 摩尔折射率: 104.3671 cm^3
• 极化性: 38.84936 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.27
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 7