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

• ChemBase编号: 611432
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)CCc1ccc(cc1)OC)CC
• InChI: InChI=1S/C18H25N3O3/c1-4-21(5-2)18(22)13-12-17-20-19-16(24-17)11-8-14-6-9-15(23-3)10-7-14/h6-7,9-10H,4-5,8,11-13H2,1-3H3
• InChIKey: AREVJFLUKPCLBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5009403
• LogD (pH = 7.4): 1.5009404
• Log P: 1.5009404
• 摩尔折射率: 93.6572 cm^3
• 极化性: 35.188377 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -3.22
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6