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

• ChemBase编号: 205516
• 分子式: C25H29NO3
• 平均质量: 391.50266
• 单一同位素质量: 391.21474379
• SMILES: N1(c2c(C(C)C)cccc2C)Cc2c(c(c3c(c(cc(=O)o3)CCC)c2)C)OC1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1c(C)cccc1C(C)C
• InChI: InChI=1S/C25H29NO3/c1-6-8-18-12-22(27)29-25-17(5)24-19(11-21(18)25)13-26(14-28-24)23-16(4)9-7-10-20(23)15(2)3/h7,9-12,15H,6,8,13-14H2,1-5H3
• InChIKey: XGNHGAFEMKVKGL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261426
• PubChem CID: 1773546

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.8571653
• LogD (pH = 7.4): 6.8571653
• Log P: 6.8571653
• 摩尔折射率: 117.6507 cm^3
• 极化性: 44.5634 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 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