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

• ChemBase编号: 207441
• 分子式: C25H20ClNO3
• 平均质量: 417.8842
• 单一同位素质量: 417.11317119
• SMILES: c12c(c(c3c(c2)CN(CO3)c2cc(c(cc2)C)Cl)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1)c1ccccc1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C25H20ClNO3/c1-15-8-9-19(11-22(15)26)27-13-18-10-21-20(17-6-4-3-5-7-17)12-23(28)30-25(21)16(2)24(18)29-14-27/h3-12H,13-14H2,1-2H3
• InChIKey: VAVRKAZAQLOCLT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263351
• PubChem CID: 1779757

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.4608674
• LogD (pH = 7.4): 6.4608674
• Log P: 6.4608674
• 摩尔折射率: 128.3334 cm^3
• 极化性: 45.031418 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