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

• ChemBase编号: 554329
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)CCc1ccccc1OC)CC1CCCO1
• InChI: InChI=1S/C21H29N3O4/c1-3-24(15-17-8-6-14-27-17)21(25)13-12-20-23-22-19(28-20)11-10-16-7-4-5-9-18(16)26-2/h4-5,7,9,17H,3,6,8,10-15H2,1-2H3
• InChIKey: SVXNPHOZAGUWAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-ethyl-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-ethyl-3-{5-[2-(2-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: 40.692448 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: -3.83
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8