4-methyl-7-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-2H-chromen-2-one

• ChemBase编号: 427818
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: n1c(noc1CN(Cc1cc2oc(=O)cc(c2cc1)C)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H18N4O3/c1-13-9-19(25)26-17-10-14(6-7-15(13)17)11-24(2)12-18-22-20(23-27-18)16-5-3-4-8-21-16/h3-10H,11-12H2,1-2H3
• InChIKey: QMNJCAXYLCCSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}chromen-2-one
• 别名: 4-methyl-7-({methyl[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9636697
• LogD (pH = 7.4): 3.07976
• Log P: 3.1525578
• 摩尔折射率: 111.8112 cm^3
• 极化性: 38.681835 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.46
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5