1-(3-chloro-2-ethoxyphenyl)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylurea

• ChemBase编号: 731263
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: n1c(noc1CN(C(=O)Nc1c(c(Cl)ccc1)OCC)C)C1CC1
• Canonical SMILES: CCOc1c(cccc1Cl)NC(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C16H19ClN4O3/c1-3-23-14-11(17)5-4-6-12(14)18-16(22)21(2)9-13-19-15(20-24-13)10-7-8-10/h4-6,10H,3,7-9H2,1-2H3,(H,18,22)
• InChIKey: MUTLZAHWQZTBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-ethoxyphenyl)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylurea
• IUPAC传统名: 1-(3-chloro-2-ethoxyphenyl)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylurea
• 别名: N'-(3-chloro-2-ethoxyphenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.6996565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1617424
• LogD (pH = 7.4): 3.1617217
• Log P: 3.161743
• 摩尔折射率: 91.987 cm^3
• 极化性: 33.95984 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.51
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6