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

• ChemBase编号: 205798
• 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)Cc2cc(Cl)ccc2)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: Clc1cccc(c1)CN1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C25H20ClNO3/c1-16-24-19(14-27(15-29-24)13-17-6-5-9-20(26)10-17)11-22-21(12-23(28)30-25(16)22)18-7-3-2-4-8-18/h2-12H,13-15H2,1H3
• InChIKey: MCUDOHFEKLJKMQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261708
• PubChem CID: 1774933

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7606554
• LogD (pH = 7.4): 5.7805395
• Log P: 5.780799
• 摩尔折射率: 127.4063 cm^3
• 极化性: 45.494762 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds