2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)-2-phenylacetic acid

• ChemBase编号: 200152
• 分子式: C27H25NO6
• 平均质量: 459.4905
• 单一同位素质量: 459.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)c1ccccc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C27H25NO6/c1-14-18-12-20-17-10-6-7-11-21(17)33-25(20)15(2)24(18)34-27(32)19(14)13-22(29)28-23(26(30)31)16-8-4-3-5-9-16/h3-5,8-9,12,23H,6-7,10-11,13H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: NXVLRWFMIUGDMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)-2-phenylacetic acid
• IUPAC传统名: (2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)(phenyl)acetic acid

登记号

• PubChem SID: 164256062
• PubChem CID: 4366237

理论计算性质

• Acid pKa: 3.385505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.22124
• LogD (pH = 7.4): 0.9161335
• Log P: 4.3226705
• 摩尔折射率: 125.0115 cm^3
• 极化性: 48.84097 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5
• 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