2-(1-{[3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanamido]methyl}cyclohexyl)acetic acid

• ChemBase编号: 218085
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCC(=O)NCC1(CC(=O)O)CCCCC1
• Canonical SMILES: O=C(NCC1(CCCCC1)CC(=O)O)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C20H25N3O5/c24-16(21-13-20(12-17(25)26)9-4-1-5-10-20)8-11-23-18(27)14-6-2-3-7-15(14)22-19(23)28/h2-3,6-7H,1,4-5,8-13H2,(H,21,24)(H,22,28)(H,25,26)
• InChIKey: RTEJHPMZPHGBPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanamido]methyl}cyclohexyl)acetic acid
• IUPAC传统名: (1-{[3-(2,4-dioxo-1H-quinazolin-3-yl)propanamido]methyl}cyclohexyl)acetic acid

登记号

• PubChem SID: 164273995
• PubChem CID: 16408065

理论计算性质

• Acid pKa: 4.5389743
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3640227
• LogD (pH = 7.4): -0.40827966
• Log P: 2.3689642
• 摩尔折射率: 102.5852 cm^3
• 极化性: 38.650623 Å^3
• 极化表面积: 115.81 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

• 分类: Derivatives & analogs of Natural Compounds