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

• ChemBase编号: 205605
• 分子式: C21H19Cl2NO3
• 平均质量: 404.28646
• 单一同位素质量: 403.07419883
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)CN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C21H19Cl2NO3/c1-11-12(2)21(25)27-20-13(3)19-15(7-16(11)20)9-24(10-26-19)8-14-4-5-17(22)18(23)6-14/h4-7H,8-10H2,1-3H3
• InChIKey: KDLKMAHOATWMAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dichlorophenyl)methyl]-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 3-[(3,4-dichlorophenyl)methyl]-6,7,10-trimethyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164261515
• PubChem CID: 1773777

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.6416235
• LogD (pH = 7.4): 5.6465273
• Log P: 5.64659
• 摩尔折射率: 107.2975 cm^3
• 极化性: 41.507378 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds