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

• ChemBase编号: 503240
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(noc1CNC(=O)Nc1c(OCCc2ncccc2)cccc1)C1CC1
• Canonical SMILES: O=C(Nc1ccccc1OCCc1ccccn1)NCc1onc(n1)C1CC1
• InChI: InChI=1S/C20H21N5O3/c26-20(22-13-18-24-19(25-28-18)14-8-9-14)23-16-6-1-2-7-17(16)27-12-10-15-5-3-4-11-21-15/h1-7,11,14H,8-10,12-13H2,(H2,22,23,26)
• InChIKey: FMRNGXWHLUJVBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.956217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6648517
• LogD (pH = 7.4): 2.85111
• Log P: 2.8541484
• 摩尔折射率: 104.1698 cm^3
• 极化性: 38.778244 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: 1.06
• LOG S: -1.57
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 8