14,14-dimethyl-9-pentanoyl-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-12-one

• ChemBase编号: 185714
• 分子式: C29H36N2O5
• 平均质量: 492.60654
• 单一同位素质量: 492.26242226
• SMILES: C12=C(Nc3c(N(C1c1cc(c(c(c1)OC)OC)OC)C(=O)CCCC)cccc3)CC(CC2=O)(C)C
• Canonical SMILES: CCCCC(=O)N1C(c2cc(OC)c(c(c2)OC)OC)C2=C(Nc3c1cccc3)CC(CC2=O)(C)C
• InChI: InChI=1S/C29H36N2O5/c1-7-8-13-25(33)31-21-12-10-9-11-19(21)30-20-16-29(2,3)17-22(32)26(20)27(31)18-14-23(34-4)28(36-6)24(15-18)35-5/h9-12,14-15,27,30H,7-8,13,16-17H2,1-6H3
• InChIKey: IKDWRBVICZIYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14,14-dimethyl-9-pentanoyl-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one
• IUPAC传统名: 14,14-dimethyl-9-pentanoyl-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one

登记号

• PubChem SID: 164241624
• PubChem CID: 3850603

理论计算性质

• Acid pKa: 12.568893
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2882464
• LogD (pH = 7.4): 3.2882462
• Log P: 4.3166637
• 摩尔折射率: 141.7519 cm^3
• 极化性: 53.963066 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Isomers 10:1
• 分类: Derivatives & analogs of Natural Compounds