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

• ChemBase编号: 391441
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1nc(oc1CCC(=O)N(CC1OCCC1)CC)CCCc1ccccc1
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)CCCc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C21H29N3O3/c1-2-24(16-18-11-7-15-26-18)21(25)14-13-20-23-22-19(27-20)12-6-10-17-8-4-3-5-9-17/h3-5,8-9,18H,2,6-7,10-16H2,1H3
• InChIKey: IWWHQNMUDARMBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.6
• LOG S: -4.35
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 105.3011 cm^3
• 极化性: 39.996258 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1649613
• LogD (pH = 7.4): 2.1649613
• Log P: 2.1649613