4,6-dimethyl-3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 785755
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ncccc3)CCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H19N5O3/c1-11-10-12(2)21-17(25)15(11)19(26)24-9-5-7-14(24)18-22-16(23-27-18)13-6-3-4-8-20-13/h3-4,6,8,10,14H,5,7,9H2,1-2H3,(H,21,25)
• InChIKey: CBLDKWDCESHABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5800544
• LogD (pH = 7.4): 1.5799638
• Log P: 1.580056
• 摩尔折射率: 110.5605 cm^3
• 极化性: 37.435917 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.45
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 3