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

• ChemBase编号: 484736
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C19H27N3O5/c1-4-26-11-5-10-20-17(23)8-9-18-21-22-19(27-18)13-14-12-15(24-2)6-7-16(14)25-3/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,20,23)
• InChIKey: OMDGIRHGFFHBMU-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-(3-ethoxypropyl)propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(3-ethoxypropyl)propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-(3-ethoxypropyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.773108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3312006
• LogD (pH = 7.4): 0.33120066
• Log P: 0.3312007
• 摩尔折射率: 101.783 cm^3
• 极化性: 38.5196 Å^3
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.87
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 8