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

• ChemBase编号: 206304
• 分子式: C33H29NO4
• 平均质量: 503.58766
• 单一同位素质量: 503.20965841
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1Cc1ccccc1)C)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C33H29NO4/c1-22-29-18-26-19-34(27-13-15-28(16-14-27)36-20-25-11-7-4-8-12-25)21-37-31(26)23(2)32(29)38-33(35)30(22)17-24-9-5-3-6-10-24/h3-16,18H,17,19-21H2,1-2H3
• InChIKey: OMMYMDNJQDJGTD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262214
• PubChem CID: 1807387

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.7503223
• LogD (pH = 7.4): 7.7503223
• Log P: 7.7503223
• 摩尔折射率: 149.3456 cm^3
• 极化性: 57.226498 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 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