2-({[(8-methoxy-2H-chromen-3-yl)methyl](methyl)amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 550929
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(CC1=Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C21H21N3O3/c1-24(12-19-22-17-8-4-3-7-16(17)21(25)23-19)11-14-10-15-6-5-9-18(26-2)20(15)27-13-14/h3-10H,11-13H2,1-2H3,(H,22,23,25)
• InChIKey: UBIJJMNFLNGSBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(8-methoxy-2H-chromen-3-yl)methyl](methyl)amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-({[(8-methoxy-2H-chromen-3-yl)methyl](methyl)amino}methyl)-3H-quinazolin-4-one
• 别名: 2-{[[(8-methoxy-2H-chromen-3-yl)methyl](methyl)amino]methyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.657646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5448415
• LogD (pH = 7.4): 2.1457224
• Log P: 2.1651525
• 摩尔折射率: 106.4719 cm^3
• 极化性: 39.447735 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.51
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5