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

• ChemBase编号: 582618
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)NC1CCCC1
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H25N3O3/c1-24-16-8-4-5-14(13-16)9-11-18-21-22-19(25-18)12-10-17(23)20-15-6-2-3-7-15/h4-5,8,13,15H,2-3,6-7,9-12H2,1H3,(H,20,23)
• InChIKey: ZDRMVKCIIJGERL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.929584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9183501
• LogD (pH = 7.4): 1.9183502
• Log P: 1.9183503
• 摩尔折射率: 95.6765 cm^3
• 极化性: 36.304268 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 0.7
• LOG S: -4.69
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7