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

• ChemBase编号: 206239
• 分子式: C30H31NO3
• 平均质量: 453.57204
• 单一同位素质量: 453.23039386
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H31NO3/c1-3-4-11-24-17-28(32)34-30-21(2)29-25(16-26(24)30)18-31(20-33-29)19-27(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-10,12-17,27H,3-4,11,18-20H2,1-2H3
• InChIKey: DENJZZFSWOZGNP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262149
• PubChem CID: 1807218

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.153864
• LogD (pH = 7.4): 7.1161814
• Log P: 7.1640944
• 摩尔折射率: 136.4554 cm^3
• 极化性: 52.81043 Å^3
• 极化表面积: 38.77 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