N-methyl-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-[2-methyl-3-(pyrrolidin-1-yl)propyl]propanamide

• ChemBase编号: 549714
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N(CC(CN1CCCC1)C)C
• Canonical SMILES: CC(CN1CCCC1)CN(C(=O)CCc1nnc(o1)c1noc(c1)C)C
• InChI: InChI=1S/C18H27N5O3/c1-13(12-23-8-4-5-9-23)11-22(3)17(24)7-6-16-19-20-18(25-16)15-10-14(2)26-21-15/h10,13H,4-9,11-12H2,1-3H3
• InChIKey: IKWAAOUNQFCDOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9262881
• LogD (pH = 7.4): -1.7189279
• Log P: 0.4814751
• 摩尔折射率: 110.0964 cm^3
• 极化性: 37.63168 Å^3
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.04
• LOG S: -1.95
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 8