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

• ChemBase编号: 205039
• 分子式: C29H29NO4
• 平均质量: 455.54486
• 单一同位素质量: 455.20965841
• SMILES: c12c(c(c3c(c2)CN(c2c(C(C)C)cccc2C)CO3)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)c1c(C)cccc1C(C)C
• InChI: InChI=1S/C29H29NO4/c1-17(2)23-8-6-7-18(3)27(23)30-15-21-13-25-24(20-9-11-22(32-5)12-10-20)14-26(31)34-29(25)19(4)28(21)33-16-30/h6-14,17H,15-16H2,1-5H3
• InChIKey: VHNQAWVZCIMMRP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260949
• PubChem CID: 1771718

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.9441605
• LogD (pH = 7.4): 6.9441605
• Log P: 6.9441605
• 摩尔折射率: 144.1826 cm^3
• 极化性: 51.13969 Å^3
• 极化表面积: 48.0 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