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

• ChemBase编号: 358851
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(onc1CCNC(=O)Nc1ccc(OCc2ncccc2)cc1)C1CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1ccccn1)NCCc1noc(n1)C1CC1
• InChI: InChI=1S/C20H21N5O3/c26-20(22-12-10-18-24-19(28-25-18)14-4-5-14)23-15-6-8-17(9-7-15)27-13-16-3-1-2-11-21-16/h1-3,6-9,11,14H,4-5,10,12-13H2,(H2,22,23,26)
• InChIKey: VWVRPLXZGQIXKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.19571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8462286
• LogD (pH = 7.4): 2.8540478
• Log P: 2.8541484
• 摩尔折射率: 104.1698 cm^3
• 极化性: 38.848076 Å^3
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.75
• LOG S: -1.31
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 8