4-methyl-9-(2-methylphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 204357
• 分子式: C19H17NO3
• 平均质量: 307.34318
• 单一同位素质量: 307.12084341
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1c(C)cccc1
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)c1ccccc1C
• InChI: InChI=1S/C19H17NO3/c1-12-5-3-4-6-16(12)20-10-15-17(22-11-20)8-7-14-13(2)9-18(21)23-19(14)15/h3-9H,10-11H2,1-2H3
• InChIKey: VVUOGHOTUSKYGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-9-(2-methylphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 4-methyl-9-(2-methylphenyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164260267
• PubChem CID: 1768508

理论计算性质

• 摩尔折射率: 89.2167 cm^3
• 极化性: 33.660126 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.209597
• LogD (pH = 7.4): 4.209597
• Log P: 4.209597

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds