N-(oxolan-2-ylmethyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-propylpropanamide

• ChemBase编号: 394096
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(oc(n1)CCC(=O)N(CC1OCCC1)CCC)c1ccccc1
• Canonical SMILES: CCCN(C(=O)CCc1nnc(o1)c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C19H25N3O3/c1-2-12-22(14-16-9-6-13-24-16)18(23)11-10-17-20-21-19(25-17)15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3
• InChIKey: ZFELIXSAXYYPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-propylpropanamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-propylpropanamide
• 别名: 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-propyl-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8657119
• LogD (pH = 7.4): 1.8657122
• Log P: 1.8657122
• 摩尔折射率: 106.5621 cm^3
• 极化性: 37.148083 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.74
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6