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

• ChemBase编号: 204096
• 分子式: C25H29NO4
• 平均质量: 407.50206
• 单一同位素质量: 407.20965841
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)CCc1ccc(cc1)OC
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H29NO4/c1-4-5-6-19-14-23(27)30-25-17(2)24-20(13-22(19)25)15-26(16-29-24)12-11-18-7-9-21(28-3)10-8-18/h7-10,13-14H,4-6,11-12,15-16H2,1-3H3
• InChIKey: PIWOEMFTWZDWTH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260006
• PubChem CID: 1767766

理论计算性质

• 摩尔折射率: 118.352 cm^3
• 极化性: 45.699646 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1406803
• LogD (pH = 7.4): 5.500443
• Log P: 5.507646

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds