9-(3,4,5-trimethoxybenzoyl)-10,14-bis(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraen-12-one

• ChemBase编号: 192496
• 分子式: C41H44N2O11
• 平均质量: 740.79486
• 单一同位素质量: 740.29451024
• SMILES: N1(C(C2=C(Nc3c1cccc3)CC(c1cc(c(c(c1)OC)OC)OC)CC2=O)c1cc(c(c(c1)OC)OC)OC)C(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1C2=C(CC(CC2=O)c2cc(OC)c(c(c2)OC)OC)Nc2c(N1C(=O)c1cc(OC)c(c(c1)OC)OC)cccc2
• InChI: InChI=1S/C41H44N2O11/c1-46-30-16-23(17-31(47-2)38(30)52-7)22-14-27-36(29(44)15-22)37(24-18-32(48-3)39(53-8)33(19-24)49-4)43(28-13-11-10-12-26(28)42-27)41(45)25-20-34(50-5)40(54-9)35(21-25)51-6/h10-13,16-22,37,42H,14-15H2,1-9H3
• InChIKey: VGPDRXMMBPXTSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,4,5-trimethoxybenzoyl)-10,14-bis(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6-tetraen-12-one
• IUPAC传统名: 9-(3,4,5-trimethoxybenzoyl)-10,14-bis(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6-tetraen-12-one

登记号

• PubChem SID: 164248406
• PubChem CID: 3750904

理论计算性质

• Acid pKa: 12.567604
• 质子受体: 12
• 质子供体: 1
• LogD (pH = 5.5): 4.3150325
• LogD (pH = 7.4): 4.3150306
• Log P: 4.4688945
• 摩尔折射率: 202.9926 cm^3
• 极化性: 77.23261 Å^3
• 极化表面积: 132.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

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