6,8-dimethyl-4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2H-chromen-2-one

• ChemBase编号: 699916
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(c2c(oc(=O)c1)c(cc(c2)C)C)CN1C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1cc(=O)oc2c1cc(C)cc2C
• InChI: InChI=1S/C20H22N2O3/c1-12-7-13(2)20-16(8-12)15(10-19(23)24-20)11-22-6-4-5-17(22)18-9-14(3)21-25-18/h7-10,17H,4-6,11H2,1-3H3
• InChIKey: KUQGQZLDZHBINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2H-chromen-2-one
• IUPAC传统名: 6,8-dimethyl-4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}chromen-2-one
• 别名: 6,8-dimethyl-4-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2585131
• LogD (pH = 7.4): 2.8476262
• Log P: 3.1435268
• 摩尔折射率: 97.1493 cm^3
• 极化性: 36.56806 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.12
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 3