methyl 4-[6-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)hexanamido]benzoate

• ChemBase编号: 222133
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCCCC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCCCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C22H23N3O5/c1-30-21(28)15-10-12-16(13-11-15)23-19(26)9-3-2-6-14-25-20(27)17-7-4-5-8-18(17)24-22(25)29/h4-5,7-8,10-13H,2-3,6,9,14H2,1H3,(H,23,26)(H,24,29)
• InChIKey: LHSZCIATGKUQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[6-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)hexanamido]benzoate
• IUPAC传统名: methyl 4-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanamido]benzoate

登记号

• PubChem SID: 164278043
• PubChem CID: 4904207

理论计算性质

• Acid pKa: 11.424897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9511967
• LogD (pH = 7.4): 3.951158
• Log P: 3.9511971
• 摩尔折射率: 113.7164 cm^3
• 极化性: 41.773407 Å^3
• 极化表面积: 104.81 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