3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide

• ChemBase编号: 463184
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NC(Cc1sccc1)C
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NC(Cc1cccs1)C)OC
• InChI: InChI=1S/C21H25N3O4S/c1-14(11-17-5-4-10-29-17)22-19(25)8-9-20-23-24-21(28-20)13-15-12-16(26-2)6-7-18(15)27-3/h4-7,10,12,14H,8-9,11,13H2,1-3H3,(H,22,25)
• InChIKey: GPGQFEXYKSOWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-[1-methyl-2-(2-thienyl)ethyl]propanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.625205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3039992
• LogD (pH = 7.4): 2.3039992
• Log P: 2.3039992
• 摩尔折射率: 111.9122 cm^3
• 极化性: 42.377316 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 10

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.88
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8