2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 189925
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: n1(c(=O)c2c(nc1/C=C/c1ccc(cc1)O)cccc2)CCCO
• Canonical SMILES: OCCCn1c(/C=C/c2ccc(cc2)O)nc2c(c1=O)cccc2
• InChI: InChI=1S/C19H18N2O3/c22-13-3-12-21-18(11-8-14-6-9-15(23)10-7-14)20-17-5-2-1-4-16(17)19(21)24/h1-2,4-11,22-23H,3,12-13H2/b11-8+
• InChIKey: BYTUWSPMFCEHFU-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one

登记号

• PubChem SID: 164245835
• PubChem CID: 5730018

理论计算性质

• Acid pKa: 9.453204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4214525
• LogD (pH = 7.4): 2.4190216
• Log P: 2.4228408
• 摩尔折射率: 95.8414 cm^3
• 极化性: 34.83383 Å^3
• 极化表面积: 73.13 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: Derivatives & analogs of Natural Compounds