3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}propanamide

• ChemBase编号: 783014
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(CCc1nnc(o1)c1noc(c1)C)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C22H27N5O3/c1-15-5-3-4-6-18(15)17-9-11-27(14-17)12-10-23-20(28)7-8-21-24-25-22(29-21)19-13-16(2)30-26-19/h3-6,13,17H,7-12,14H2,1-2H3,(H,23,28)
• InChIKey: DDMNCIXSMBJHEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}propanamide
• IUPAC传统名: 3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}propanamide
• 别名: 3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]-N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}propanamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.233945
• LogD (pH = 7.4): 0.49386567
• Log P: 1.730714
• 摩尔折射率: 125.5257 cm^3
• 极化性: 43.36518 Å^3
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.211706
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.16
• LOG S: -4.42
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7