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

• ChemBase编号: 331725
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NC(C1CC1)C1CC1
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NC(C1CC1)C1CC1)OC
• InChI: InChI=1S/C21H27N3O4/c1-26-16-7-8-17(27-2)15(11-16)12-20-24-23-19(28-20)10-9-18(25)22-21(13-3-4-13)14-5-6-14/h7-8,11,13-14,21H,3-6,9-10,12H2,1-2H3,(H,22,25)
• InChIKey: GNCFARILVWEPLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.669075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5823299
• LogD (pH = 7.4): 1.5823301
• Log P: 1.5823301
• 摩尔折射率: 104.6797 cm^3
• 极化性: 40.027588 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -4.82
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8