3-benzyl-9-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 204845
• 分子式: C29H29NO5
• 平均质量: 471.54426
• 单一同位素质量: 471.20457303
• SMILES: c12c3c(OCN(C3)CCc3cc(c(cc3)OC)OC)ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: COc1cc(CCN2COc3c(C2)c2oc(=O)c(c(c2cc3)C)Cc2ccccc2)ccc1OC
• InChI: InChI=1S/C29H29NO5/c1-19-22-10-12-25-24(28(22)35-29(31)23(19)15-20-7-5-4-6-8-20)17-30(18-34-25)14-13-21-9-11-26(32-2)27(16-21)33-3/h4-12,16H,13-15,17-18H2,1-3H3
• InChIKey: CAKWEUJQAFHJHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-9-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 3-benzyl-9-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164260755
• PubChem CID: 1770578

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.3153863
• LogD (pH = 7.4): 5.4743166
• Log P: 5.4767704
• 摩尔折射率: 135.0241 cm^3
• 极化性: 52.363018 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