ethyl 2-{N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamido}acetate

• ChemBase编号: 433511
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: n1nc(oc1CCC(=O)N(CC(=O)OCC)C)CCCCc1ccccc1
• Canonical SMILES: CCOC(=O)CN(C(=O)CCc1nnc(o1)CCCCc1ccccc1)C
• InChI: InChI=1S/C20H27N3O4/c1-3-26-20(25)15-23(2)19(24)14-13-18-22-21-17(27-18)12-8-7-11-16-9-5-4-6-10-16/h4-6,9-10H,3,7-8,11-15H2,1-2H3
• InChIKey: PJDKIOATVRVHIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8148184
• LogD (pH = 7.4): 1.8148184
• Log P: 1.8148184
• 摩尔折射率: 102.5011 cm^3
• 极化性: 38.979652 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -4.58
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 10