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

• ChemBase编号: 595469
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: COc1ccc(c(c1)Cc1nnc(o1)CCC(=O)N(Cc1ccncc1C)C)OC
• InChI: InChI=1S/C22H26N4O4/c1-15-13-23-10-9-16(15)14-26(2)22(27)8-7-20-24-25-21(30-20)12-17-11-18(28-3)5-6-19(17)29-4/h5-6,9-11,13H,7-8,12,14H2,1-4H3
• InChIKey: XSGMHNJIOLROCJ-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-methyl-N-[(3-methylpyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[(3-methylpyridin-4-yl)methyl]propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9297067
• LogD (pH = 7.4): 1.1999501
• Log P: 1.2053066
• 摩尔折射率: 113.5191 cm^3
• 极化性: 42.72602 Å^3
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.5
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 7