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

• ChemBase编号: 326442
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCc1nnc(o1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H27N3O5/c1-28-18-6-4-5-16(13-18)7-11-22-25-26-23(31-22)12-10-21(27)24-15-17-8-9-19(29-2)14-20(17)30-3/h4-6,8-9,13-14H,7,10-12,15H2,1-3H3,(H,24,27)
• InChIKey: YPCMKOLRMYWRPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.666412
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9727789
• LogD (pH = 7.4): 1.972779
• Log P: 1.972779
• 摩尔折射率: 116.8023 cm^3
• 极化性: 44.30531 Å^3
• 极化表面积: 95.71 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: 7
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.63
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 8