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

• ChemBase编号: 206026
• 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)CCC)cc2c(c1C)OCN(C2)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1CCC
• InChI: InChI=1S/C25H29NO4/c1-4-6-12-28-21-10-8-20(9-11-21)26-15-19-13-22-18(7-5-2)14-23(27)30-25(22)17(3)24(19)29-16-26/h8-11,13-14H,4-7,12,15-16H2,1-3H3
• InChIKey: BETICTRRCONGCI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261936
• PubChem CID: 1806503

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.264962
• LogD (pH = 7.4): 6.264962
• Log P: 6.264962
• 摩尔折射率: 118.7555 cm^3
• 极化性: 45.386795 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds