N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 718377
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1nc(oc1CCC(=O)N(C(c1nocc1)C)C)CCCCc1ccccc1
• Canonical SMILES: O=C(N(C(c1ccon1)C)C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-16(18-14-15-27-24-18)25(2)21(26)13-12-20-23-22-19(28-20)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,14-16H,6-7,10-13H2,1-2H3
• InChIKey: FBUMNIIUHBLWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-N-methyl-3-[5-(4-phenylbutyl)-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): 2.5733876
• LogD (pH = 7.4): 2.5733876
• Log P: 2.5733876
• 摩尔折射率: 106.9251 cm^3
• 极化性: 40.09637 Å^3
• 极化表面积: 85.26 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: 0.7
• LOG S: -4.45
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 10