7-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6,10-dimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 206652
• 分子式: C30H31NO5
• 平均质量: 485.57084
• 单一同位素质量: 485.2202231
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2COc3c(C2)cc2c(c3C)oc(=O)c(c2C)Cc2ccccc2)ccc1OC
• InChI: InChI=1S/C30H31NO5/c1-19-24-16-23-17-31(13-12-22-10-11-26(33-3)27(15-22)34-4)18-35-28(23)20(2)29(24)36-30(32)25(19)14-21-8-6-5-7-9-21/h5-11,15-16H,12-14,17-18H2,1-4H3
• InChIKey: TXVBYUHVPHHRLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6,10-dimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 7-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6,10-dimethyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164262562
• PubChem CID: 1776241

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.7527666
• LogD (pH = 7.4): 5.9862313
• Log P: 5.990192
• 摩尔折射率: 140.0653 cm^3
• 极化性: 54.130165 Å^3
• 极化表面积: 57.23 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