3-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea

• ChemBase编号: 498903
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c12c(oc(c1C)CC)c(cc(NC(=O)N(CCc1nc(on1)C)C)c2)Cl
• Canonical SMILES: CCc1oc2c(c1C)cc(cc2Cl)NC(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C18H21ClN4O3/c1-5-15-10(2)13-8-12(9-14(19)17(13)25-15)21-18(24)23(4)7-6-16-20-11(3)26-22-16/h8-9H,5-7H2,1-4H3,(H,21,24)
• InChIKey: BZKPONGMFWPEGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
• IUPAC传统名: 3-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
• 别名: N'-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.868962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.908433
• LogD (pH = 7.4): 3.9084315
• Log P: 3.908433
• 摩尔折射率: 101.6314 cm^3
• 极化性: 38.175377 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.17
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5