2-[({[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}amino)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 787449
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNCc1cc(c(OC(C)C)cc1)CC=C
• Canonical SMILES: C=CCc1cc(CNCc2nc3ccccc3c(=O)[nH]2)ccc1OC(C)C
• InChI: InChI=1S/C22H25N3O2/c1-4-7-17-12-16(10-11-20(17)27-15(2)3)13-23-14-21-24-19-9-6-5-8-18(19)22(26)25-21/h4-6,8-12,15,23H,1,7,13-14H2,2-3H3,(H,24,25,26)
• InChIKey: JSCPRYVBGSKTCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}amino)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[({[4-isopropoxy-3-(prop-2-en-1-yl)phenyl]methyl}amino)methyl]-3H-quinazolin-4-one
• 别名: 2-{[(3-allyl-4-isopropoxybenzyl)amino]methyl}quinazolin-4(3H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.12

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.667658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1306803
• LogD (pH = 7.4): 3.5427275
• Log P: 3.7206466
• 摩尔折射率: 110.0547 cm^3
• 极化性: 41.268253 Å^3
• 极化表面积: 62.72 Å^2