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}hexan-1-one

• ChemBase编号: 194259
• 分子式: C37H44N2O5
• 平均质量: 596.75566
• 单一同位素质量: 596.32502252
• SMILES: C12=C(CC(CC2=Nc2c(N(C1c1c(OC(CC)C)cccc1)C(=O)CCCCC)cccc2)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: CCCCCC(=O)N1c2ccccc2N=C2C(=C(O)CC(C2)c2ccc(c(c2)OC)OC)C1c1ccccc1OC(CC)C
• InChI: InChI=1S/C37H44N2O5/c1-6-8-9-18-35(41)39-30-16-12-11-15-28(30)38-29-21-26(25-19-20-33(42-4)34(23-25)43-5)22-31(40)36(29)37(39)27-14-10-13-17-32(27)44-24(3)7-2/h10-17,19-20,23-24,26,37,40H,6-9,18,21-22H2,1-5H3
• InChIKey: DHJWEZGWCLEEJH-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}hexan-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]hexan-1-one

登记号

• PubChem SID: 164250169
• PubChem CID: 3796296

理论计算性质

• Acid pKa: 8.328141
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 7.617631
• LogD (pH = 7.4): 7.569926
• Log P: 7.6183515
• 摩尔折射率: 176.4193 cm^3
• 极化性: 67.2818 Å^3
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 11
• 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