4-(4-hydroxy-3-methoxyphenyl)-17,21-dioxa-11-azapentacyclo[12.9.0.02,11.05,10.016,22]tricosa-1(14),2,5(10),15,22-pentaen-6-one

• ChemBase编号: 215853
• 分子式: C27H27NO5
• 平均质量: 445.50698
• 单一同位素质量: 445.18892297
• SMILES: C12=CC(C3=C(N1CCc1c2cc2c(c1)OCCCO2)CCCC3=O)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C1C=C2N(C3=C1C(=O)CCC3)CCc1c2cc2OCCCOc2c1
• InChI: InChI=1S/C27H27NO5/c1-31-24-12-16(6-7-22(24)29)19-14-21-18-15-26-25(32-10-3-11-33-26)13-17(18)8-9-28(21)20-4-2-5-23(30)27(19)20/h6-7,12-15,19,29H,2-5,8-11H2,1H3
• InChIKey: FAHNBDJIIUEDEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxy-3-methoxyphenyl)-17,21-dioxa-11-azapentacyclo[12.9.0.0^2,^1^1.0^5,^1^0.0^1^6,^2^2]tricosa-1(14),2,5(10),15,22-pentaen-6-one
• IUPAC传统名: 4-(4-hydroxy-3-methoxyphenyl)-17,21-dioxa-11-azapentacyclo[12.9.0.0^2,^1^1.0^5,^1^0.0^1^6,^2^2]tricosa-1(14),2,5(10),15,22-pentaen-6-one

登记号

• PubChem SID: 164271763
• PubChem CID: 16406384

理论计算性质

• Acid pKa: 9.932757
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2119184
• LogD (pH = 7.4): 3.2273674
• Log P: 3.228848
• 摩尔折射率: 128.3366 cm^3
• 极化性: 47.981174 Å^3
• 极化表面积: 68.23 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