1-[6-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)hexanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 222553
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCCCC(=O)N1C(C(=O)N)CCC1
• Canonical SMILES: O=C(N1CCCC1C(=O)N)CCCCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C19H24N4O4/c20-17(25)15-9-6-12-22(15)16(24)10-2-1-5-11-23-18(26)13-7-3-4-8-14(13)21-19(23)27/h3-4,7-8,15H,1-2,5-6,9-12H2,(H2,20,25)(H,21,27)
• InChIKey: VPIQOYZRAHSQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)hexanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoyl]pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164278463
• PubChem CID: 42649033

理论计算性质

• Acid pKa: 11.4291935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4426211
• LogD (pH = 7.4): 1.4425836
• Log P: 1.4426222
• 摩尔折射率: 100.2225 cm^3
• 极化性: 37.48761 Å^3
• 极化表面积: 112.81 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: Rare Derivatives of Natural Compounds