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

• ChemBase编号: 838580
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N(CC1OCCC1)CC
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N(CC1CCCO1)CC
• InChI: InChI=1S/C21H29N3O4/c1-3-24(15-18-5-4-14-27-18)21(25)13-12-20-23-22-19(28-20)11-8-16-6-9-17(26-2)10-7-16/h6-7,9-10,18H,3-5,8,11-15H2,1-2H3
• InChIKey: MUUIXHRYMBXQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-ethyl-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-ethyl-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-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): 1.5627214
• LogD (pH = 7.4): 1.5627215
• Log P: 1.5627215
• 摩尔折射率: 107.1633 cm^3
• 极化性: 40.690956 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 0.99
• LOG S: -3.67
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8