3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(oxolan-2-ylmethyl)-N-propylpropanamide

• ChemBase编号: 431871
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)CCc1nnc(o1)CCc1ccc(cc1)OC)CC1CCCO1
• InChI: InChI=1S/C22H31N3O4/c1-3-14-25(16-19-5-4-15-28-19)22(26)13-12-21-24-23-20(29-21)11-8-17-6-9-18(27-2)10-7-17/h6-7,9-10,19H,3-5,8,11-16H2,1-2H3
• InChIKey: UKAFUAHBVFSCGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(oxolan-2-ylmethyl)-N-propylpropanamide
• IUPAC传统名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(oxolan-2-ylmethyl)-N-propylpropanamide
• 别名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-propyl-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0852437
• LogD (pH = 7.4): 2.085244
• Log P: 2.085244
• 摩尔折射率: 111.6873 cm^3
• 极化性: 42.526756 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -4.12
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8