1-{10-[2-(butan-2-yloxy)phenyl]-14-(3,4-dimethoxyphenyl)-12-hydroxy-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1,3,5,7,11-pentaen-9-yl}ethan-1-one

• ChemBase编号: 194178
• 分子式: C33H36N2O5
• 平均质量: 540.64934
• 单一同位素质量: 540.26242226
• SMILES: C12=C(CC(CC2=Nc2c(N(C1c1c(OC(CC)C)cccc1)C(=O)C)cccc2)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: CCC(Oc1ccccc1C1C2=C(O)CC(CC2=Nc2c(N1C(=O)C)cccc2)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C33H36N2O5/c1-6-20(2)40-29-14-10-7-11-24(29)33-32-26(34-25-12-8-9-13-27(25)35(33)21(3)36)17-23(18-28(32)37)22-15-16-30(38-4)31(19-22)39-5/h7-16,19-20,23,33,37H,6,17-18H2,1-5H3
• InChIKey: NDFQGAPAMMDGMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{10-[2-(butan-2-yloxy)phenyl]-14-(3,4-dimethoxyphenyl)-12-hydroxy-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,11-pentaen-9-yl}ethan-1-one
• IUPAC传统名: 1-[14-(3,4-dimethoxyphenyl)-12-hydroxy-10-[2-(sec-butoxy)phenyl]-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,11-pentaen-9-yl]ethanone

登记号

• PubChem SID: 164250088
• PubChem CID: 3268115

理论计算性质

• Acid pKa: 8.288612
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.583328
• LogD (pH = 7.4): 5.5313396
• Log P: 5.58411
• 摩尔折射率: 157.9894 cm^3
• 极化性: 59.910805 Å^3
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds