3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanamide

• ChemBase编号: 651264
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: C1(=O)N(CCNC(=O)CCc2nnc(o2)CCC2CCCCC2)CCN1
• Canonical SMILES: O=C(CCc1nnc(o1)CCC1CCCCC1)NCCN1CCNC1=O
• InChI: InChI=1S/C18H29N5O3/c24-15(19-10-12-23-13-11-20-18(23)25)7-9-17-22-21-16(26-17)8-6-14-4-2-1-3-5-14/h14H,1-13H2,(H,19,24)(H,20,25)
• InChIKey: VBKLFFIDWBEQSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanamide
• 别名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-oxo-1-imidazolidinyl)ethyl]propanamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.22
• LOG S: -4.79
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.15322793
• LogD (pH = 7.4): 0.15322758
• Log P: 0.15322801
• 摩尔折射率: 97.7502 cm^3
• 极化性: 36.994938 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.347511
• 质子受体: 4
• 质子供体: 2