N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 224552
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCNC(=O)CCc1ccccc1
• Canonical SMILES: O=C(CCc1ccccc1)NCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C20H21N3O2/c1-15-22-18-10-6-5-9-17(18)20(25)23(15)14-13-21-19(24)12-11-16-7-3-2-4-8-16/h2-10H,11-14H2,1H3,(H,21,24)
• InChIKey: PCVMXOOMKWIUIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: N-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-phenylpropanamide

登记号

• PubChem SID: 164280462
• PubChem CID: 52905081

理论计算性质

• Acid pKa: 15.4277935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2946084
• LogD (pH = 7.4): 2.2978463
• Log P: 2.2978878
• 摩尔折射率: 99.0031 cm^3
• 极化性: 36.82975 Å^3
• 极化表面积: 61.77 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