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

• ChemBase编号: 204044
• 分子式: C23H24ClNO4
• 平均质量: 413.89396
• 单一同位素质量: 413.13938593
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C23H24ClNO4/c1-4-5-6-15-10-21(26)29-23-14(2)22-16(9-18(15)23)12-25(13-28-22)17-7-8-20(27-3)19(24)11-17/h7-11H,4-6,12-13H2,1-3H3
• InChIKey: SCHMCSRDKJYBQN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259954
• PubChem CID: 1767612

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.989677
• LogD (pH = 7.4): 5.989677
• Log P: 5.989677
• 摩尔折射率: 114.2877 cm^3
• 极化性: 43.59876 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 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