16,16-dimethyl-20-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one

• ChemBase编号: 214849
• 分子式: C26H25NO3
• 平均质量: 399.4816
• 单一同位素质量: 399.18344367
• SMILES: N12C(=CC(C3=C1CC(CC3=O)(C)C)c1ccccc1)c1c(cc3c(c1)OCO3)CC2
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C(C=C1N2CCc2c1cc1OCOc1c2)c1ccccc1
• InChI: InChI=1S/C26H25NO3/c1-26(2)13-21-25(22(28)14-26)19(16-6-4-3-5-7-16)11-20-18-12-24-23(29-15-30-24)10-17(18)8-9-27(20)21/h3-7,10-12,19H,8-9,13-15H2,1-2H3
• InChIKey: NEHMNOGSUBWBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16,16-dimethyl-20-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^4,^1^9]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one
• IUPAC传统名: 16,16-dimethyl-20-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^4,^1^9]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one

登记号

• PubChem SID: 164270759
• PubChem CID: 16405519

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.273773
• LogD (pH = 7.4): 4.3265753
• Log P: 4.327292
• 摩尔折射率: 118.8603 cm^3
• 极化性: 44.858803 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds