N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

• ChemBase编号: 337406
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C24H27N3O4/c1-27(16-20-15-18-7-3-4-9-21(18)30-20)24(28)13-12-23-26-25-22(31-23)11-10-17-6-5-8-19(14-17)29-2/h3-9,14,20H,10-13,15-16H2,1-2H3
• InChIKey: GILGUKMBNNCKMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5310295
• LogD (pH = 7.4): 2.5310297
• Log P: 2.5310297
• 摩尔折射率: 117.692 cm^3
• 极化性: 44.725674 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -5.22
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8