N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase编号: 634064
• 分子式: C19H23N5O5
• 平均质量: 401.41642
• 单一同位素质量: 401.16991886
• SMILES: n1c(noc1CCCC(=O)NCc1nc(no1)CCOC)c1cc(OC)ccc1
• Canonical SMILES: COCCc1noc(n1)CNC(=O)CCCc1onc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C19H23N5O5/c1-26-10-9-15-21-18(29-23-15)12-20-16(25)7-4-8-17-22-19(24-28-17)13-5-3-6-14(11-13)27-2/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,20,25)
• InChIKey: WHRBMPDLHWSPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC传统名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
• 别名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide

理论计算性质

JChem

• Acid pKa: 12.240724
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.010865
• LogD (pH = 7.4): 2.0108595
• Log P: 2.0108652
• 摩尔折射率: 115.5352 cm^3
• 极化性: 39.59196 Å^3
• 极化表面积: 125.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: -0.42
• LOG S: -3.08
• 极化表面积: 125.4 Å^2
• 可自由旋转的化学键: 11