10-methyl-3-[2-methyl-6-(propan-2-yl)phenyl]-6-phenyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 206858
• 分子式: C28H27NO3
• 平均质量: 425.51888
• 单一同位素质量: 425.19909373
• SMILES: c12c(c(c3c(c2)CN(c2c(C(C)C)cccc2C)CO3)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c(C)c1c(c2)CN(CO1)c1c(C)cccc1C(C)C
• InChI: InChI=1S/C28H27NO3/c1-17(2)22-12-8-9-18(3)26(22)29-15-21-13-24-23(20-10-6-5-7-11-20)14-25(30)32-28(24)19(4)27(21)31-16-29/h5-14,17H,15-16H2,1-4H3
• InChIKey: OETHTOMEGJVIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methyl-3-[2-methyl-6-(propan-2-yl)phenyl]-6-phenyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 3-(2-isopropyl-6-methylphenyl)-10-methyl-6-phenyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164262768
• PubChem CID: 1777405

理论计算性质

• LogD (pH = 7.4): 7.101832
• Log P: 7.101832
• 摩尔折射率: 137.7194 cm^3
• 极化性: 48.63618 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.101832

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds