20-(3-methoxyphenyl)-16,16-dimethyl-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: 215332
• 分子式: C27H27NO4
• 平均质量: 429.50758
• 单一同位素质量: 429.19400835
• SMILES: N12C(=CC(C3=C1CC(CC3=O)(C)C)c1cc(OC)ccc1)c1c(cc3c(c1)OCO3)CC2
• Canonical SMILES: COc1cccc(c1)C1C=C2N(C3=C1C(=O)CC(C3)(C)C)CCc1c2cc2OCOc2c1
• InChI: InChI=1S/C27H27NO4/c1-27(2)13-22-26(23(29)14-27)20(16-5-4-6-18(9-16)30-3)11-21-19-12-25-24(31-15-32-25)10-17(19)7-8-28(21)22/h4-6,9-12,20H,7-8,13-15H2,1-3H3
• InChIKey: KKBDZNJFNMHIIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 20-(3-methoxyphenyl)-16,16-dimethyl-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: 20-(3-methoxyphenyl)-16,16-dimethyl-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: 164271242
• PubChem CID: 16405935

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.126734
• LogD (pH = 7.4): 4.1690536
• Log P: 4.1696205
• 摩尔折射率: 125.3235 cm^3
• 极化性: 47.37007 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2
• 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