2-(3-ethoxy-4-hydroxyphenyl)-3-propyl-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase编号: 194373
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)c2c(NC1c1cc(c(cc1)O)OCC)cccc2)CCC
• Canonical SMILES: CCCN1C(Nc2c(C1=O)cccc2)c1ccc(c(c1)OCC)O
• InChI: InChI=1S/C19H22N2O3/c1-3-11-21-18(13-9-10-16(22)17(12-13)24-4-2)20-15-8-6-5-7-14(15)19(21)23/h5-10,12,18,20,22H,3-4,11H2,1-2H3
• InChIKey: IFDHPVUYHKWBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethoxy-4-hydroxyphenyl)-3-propyl-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC传统名: 2-(3-ethoxy-4-hydroxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one

登记号

• PubChem SID: 164250283
• PubChem CID: 2887735

理论计算性质

• Acid pKa: 9.892299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0477266
• LogD (pH = 7.4): 4.046358
• Log P: 4.0477443
• 摩尔折射率: 94.9701 cm^3
• 极化性: 35.489475 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 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