2-[({[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}amino)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 405676
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNCc1cc(c(OC(CC)C)cc1)OC
• Canonical SMILES: CCC(Oc1ccc(cc1OC)CNCc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C21H25N3O3/c1-4-14(2)27-18-10-9-15(11-19(18)26-3)12-22-13-20-23-17-8-6-5-7-16(17)21(25)24-20/h5-11,14,22H,4,12-13H2,1-3H3,(H,23,24,25)
• InChIKey: SPDJMVVIUSHCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}amino)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[({[3-methoxy-4-(sec-butoxy)phenyl]methyl}amino)methyl]-3H-quinazolin-4-one
• 别名: 2-{[(4-sec-butoxy-3-methoxybenzyl)amino]methyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.666133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.499832
• LogD (pH = 7.4): 2.84209
• Log P: 2.986927
• 摩尔折射率: 106.7546 cm^3
• 极化性: 40.340088 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.46
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8