6,8-bis({[bis(2-methylpropyl)amino]methyl})-5,7-dihydroxy-2-phenyl-4H-chromen-4-one

• ChemBase编号: 190911
• 分子式: C33H48N2O4
• 平均质量: 536.74522
• 单一同位素质量: 536.36140803
• SMILES: c12c(c(c(c(c1O)CN(CC(C)C)CC(C)C)O)CN(CC(C)C)CC(C)C)oc(cc2=O)c1ccccc1
• Canonical SMILES: CC(CN(Cc1c(O)c(CN(CC(C)C)CC(C)C)c(c2c1oc(cc2=O)c1ccccc1)O)CC(C)C)C
• InChI: InChI=1S/C33H48N2O4/c1-21(2)15-34(16-22(3)4)19-26-31(37)27(20-35(17-23(5)6)18-24(7)8)33-30(32(26)38)28(36)14-29(39-33)25-12-10-9-11-13-25/h9-14,21-24,37-38H,15-20H2,1-8H3
• InChIKey: MQPKXZIKJWBNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-bis({[bis(2-methylpropyl)amino]methyl})-5,7-dihydroxy-2-phenyl-4H-chromen-4-one
• IUPAC传统名: 6,8-bis({[bis(2-methylpropyl)amino]methyl})-5,7-dihydroxy-2-phenylchromen-4-one

登记号

• PubChem SID: 164246821
• PubChem CID: 3670260

理论计算性质

• Acid pKa: 3.4548519
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6231546
• LogD (pH = 7.4): 5.058825
• Log P: 5.282676
• 摩尔折射率: 162.9952 cm^3
• 极化性: 62.692192 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 13
• 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