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

• ChemBase编号: 207017
• 分子式: C22H21NO3
• 平均质量: 347.40704
• 单一同位素质量: 347.15214354
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)C1c2c(CCC1)cccc2
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)C1CCCc2c1cccc2
• InChI: InChI=1S/C22H21NO3/c1-14-11-21(24)26-22-16(14)9-10-20-18(22)12-23(13-25-20)19-8-4-6-15-5-2-3-7-17(15)19/h2-3,5,7,9-11,19H,4,6,8,12-13H2,1H3
• InChIKey: ACEBAOYNILNPCN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262927
• PubChem CID: 3769810

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2841783
• LogD (pH = 7.4): 4.514432
• Log P: 4.5183215
• 摩尔折射率: 100.4714 cm^3
• 极化性: 38.844128 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds