6,7-dimethyl-4-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-2H-chromen-2-one

• ChemBase编号: 630563
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1c(onc1C(C)C)C1N(Cc2c3c(oc(=O)c2)cc(c(c3)C)C)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC2c2onc(n2)C(C)C)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C21H25N3O3/c1-12(2)20-22-21(27-23-20)17-6-5-7-24(17)11-15-10-19(25)26-18-9-14(4)13(3)8-16(15)18/h8-10,12,17H,5-7,11H2,1-4H3
• InChIKey: YRRKWUXUCLRMKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-4-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-2H-chromen-2-one
• IUPAC传统名: 4-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-6,7-dimethylchromen-2-one
• 别名: 4-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-6,7-dimethyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4774845
• LogD (pH = 7.4): 4.353374
• Log P: 4.391096
• 摩尔折射率: 105.0823 cm^3
• 极化性: 39.382557 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.55
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4