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

• ChemBase编号: 381712
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: c1(nc(cs1)C)C(N(C(=O)CCc1nnc(o1)CCCCc1ccccc1)C)C
• Canonical SMILES: O=C(N(C(c1scc(n1)C)C)C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C22H28N4O2S/c1-16-15-29-22(23-16)17(2)26(3)21(27)14-13-20-25-24-19(28-20)12-8-7-11-18-9-5-4-6-10-18/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3
• InChIKey: FVOUFMUJKFZTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-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): 2.9905734
• LogD (pH = 7.4): 2.9906983
• Log P: 2.9906998
• 摩尔折射率: 115.1322 cm^3
• 极化性: 43.641144 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -5.35
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 10