N-[2-(1H-imidazol-4-yl)ethyl]-3-{2-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-3,4-dihydroquinazolin-3-yl}benzamide

• ChemBase编号: 221324
• 分子式: C25H25N5O3
• 平均质量: 443.4977
• 单一同位素质量: 443.19573969
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)OCC(=C)C)c1cc(C(=O)NCCc2nc[nH]c2)ccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)c(=O)n(c(n2)C)c1cccc(c1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C25H25N5O3/c1-16(2)14-33-21-7-8-23-22(12-21)25(32)30(17(3)29-23)20-6-4-5-18(11-20)24(31)27-10-9-19-13-26-15-28-19/h4-8,11-13,15H,1,9-10,14H2,2-3H3,(H,26,28)(H,27,31)
• InChIKey: LDODFKUUIXQUAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-3-{2-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-3,4-dihydroquinazolin-3-yl}benzamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-3-{2-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-4-oxoquinazolin-3-yl}benzamide

登记号

• PubChem SID: 164277234
• PubChem CID: 29147080

理论计算性质

• Acid pKa: 13.087595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.68172
• LogD (pH = 7.4): 2.4187925
• Log P: 2.470819
• 摩尔折射率: 127.6918 cm^3
• 极化性: 47.319145 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 8
• 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