N-[5-oxo-7-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]hexanamide

• ChemBase编号: 194230
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: c12c(nc(NC(=O)CCCCC)nc2)CC(c2cc(c(c(c2)OC)OC)OC)CC1=O
• Canonical SMILES: CCCCCC(=O)Nc1ncc2c(n1)CC(CC2=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C23H29N3O5/c1-5-6-7-8-21(28)26-23-24-13-16-17(25-23)9-14(10-18(16)27)15-11-19(29-2)22(31-4)20(12-15)30-3/h11-14H,5-10H2,1-4H3,(H,24,25,26,28)
• InChIKey: QIGBZBFBFBVYNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-7-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]hexanamide
• IUPAC传统名: N-[5-oxo-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-2-yl]hexanamide

登记号

• PubChem SID: 164250140
• PubChem CID: 3705510

理论计算性质

• Acid pKa: 11.9383955
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1300774
• LogD (pH = 7.4): 3.130066
• Log P: 3.1300778
• 摩尔折射率: 117.8393 cm^3
• 极化性: 44.663937 Å^3
• 极化表面积: 99.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds