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

• ChemBase编号: 217690
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)NCC1(CC(=O)O)CCCCC1
• Canonical SMILES: OC(=O)CC1(CCCCC1)CNC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C19H23N3O5/c23-15(20-12-19(10-16(24)25)8-4-1-5-9-19)11-22-17(26)13-6-2-3-7-14(13)21-18(22)27/h2-3,6-7H,1,4-5,8-12H2,(H,20,23)(H,21,27)(H,24,25)
• InChIKey: KJEKTACBSIVNPD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273600
• PubChem CID: 16407687

理论计算性质

• Acid pKa: 4.066716
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6864076
• LogD (pH = 7.4): -0.98765326
• Log P: 2.1319513
• 摩尔折射率: 97.8858 cm^3
• 极化性: 36.82216 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 6
• 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