14-(4-methoxyphenyl)-9-(3-methylbutanoyl)-10-(pyridin-3-yl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraen-12-one

• ChemBase编号: 192500
• 分子式: C30H31N3O3
• 平均质量: 481.58544
• 单一同位素质量: 481.23654187
• SMILES: N1(C(C2=C(Nc3c1cccc3)CC(CC2=O)c1ccc(cc1)OC)c1cnccc1)C(=O)CC(C)C
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)C2=C(C1)Nc1ccccc1N(C2c1cccnc1)C(=O)CC(C)C
• InChI: InChI=1S/C30H31N3O3/c1-19(2)15-28(35)33-26-9-5-4-8-24(26)32-25-16-22(20-10-12-23(36-3)13-11-20)17-27(34)29(25)30(33)21-7-6-14-31-18-21/h4-14,18-19,22,30,32H,15-17H2,1-3H3
• InChIKey: UMIGXZBJCSTTLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(4-methoxyphenyl)-9-(3-methylbutanoyl)-10-(pyridin-3-yl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6-tetraen-12-one
• IUPAC传统名: 14-(4-methoxyphenyl)-9-(3-methylbutanoyl)-10-(pyridin-3-yl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6-tetraen-12-one

登记号

• PubChem SID: 164248410
• PubChem CID: 3635726

理论计算性质

• Acid pKa: 12.220952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0270624
• LogD (pH = 7.4): 4.089658
• Log P: 4.0905414
• 摩尔折射率: 142.2361 cm^3
• 极化性: 53.93932 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

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