methyl 2-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)-4-(methylsulfanyl)butanoate

• ChemBase编号: 442901
• 分子式: C20H27N3O5S
• 平均质量: 421.51048
• 单一同位素质量: 421.16714198
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)CCc1nnc(o1)CCc1ccccc1OC
• InChI: InChI=1S/C20H27N3O5S/c1-26-16-7-5-4-6-14(16)8-10-18-22-23-19(28-18)11-9-17(24)21-15(12-13-29-3)20(25)27-2/h4-7,15H,8-13H2,1-3H3,(H,21,24)
• InChIKey: DHGNUSRNAGXDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)-4-(methylsulfanyl)butanoate
• 别名: methyl N-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)methioninate

理论计算性质

JChem

• Acid pKa: 11.746516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4077182
• LogD (pH = 7.4): 1.4077011
• Log P: 1.4077184
• 摩尔折射率: 111.6996 cm^3
• 极化性: 42.75189 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.19
• LOG S: -5.38
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 10