N-(2,2-dimethyloxan-4-yl)-3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanamide

• ChemBase编号: 225493
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C18H23N3O4/c1-18(2)11-12(8-10-25-18)19-15(22)7-9-21-16(23)13-5-3-4-6-14(13)20-17(21)24/h3-6,12H,7-11H2,1-2H3,(H,19,22)(H,20,24)
• InChIKey: AMXGAQIDERYKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide

登记号

• PubChem SID: 164281403
• PubChem CID: 56763686

理论计算性质

• Acid pKa: 11.42722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4106902
• LogD (pH = 7.4): 1.4106522
• Log P: 1.4106909
• 摩尔折射率: 93.7082 cm^3
• 极化性: 35.112255 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 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