3-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1-[(1S)-1-(3-methylpyridin-2-yl)ethyl]urea

• ChemBase编号: 557269
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(oc(n1)CC)c1cc(NC(=O)N[C@H](c2ncccc2C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N[C@H](c1ncccc1C)C)c1nnc(o1)CC
• InChI: InChI=1S/C20H23N5O3/c1-5-17-24-25-19(28-17)14-8-9-16(27-4)15(11-14)23-20(26)22-13(3)18-12(2)7-6-10-21-18/h6-11,13H,5H2,1-4H3,(H2,22,23,26)/t13-/m0/s1
• InChIKey: KRAWVKJQKAIYOB-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1-[(1S)-1-(3-methylpyridin-2-yl)ethyl]urea
• IUPAC传统名: 3-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1-[(1S)-1-(3-methylpyridin-2-yl)ethyl]urea
• 别名: N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-N'-[(1S)-1-(3-methylpyridin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.784194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3958414
• LogD (pH = 7.4): 2.4430282
• Log P: 2.443684
• 摩尔折射率: 117.521 cm^3
• 极化性: 40.164753 Å^3
• 极化表面积: 102.17 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: 2
• Log P: 1.58
• LOG S: -2.03
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 6