2-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl](methyl)amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 677410
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(CC1(O)CNCCOC1)C
• Canonical SMILES: CN(CC1(O)CNCCOC1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C16H22N4O3/c1-20(10-16(22)9-17-6-7-23-11-16)8-14-18-13-5-3-2-4-12(13)15(21)19-14/h2-5,17,22H,6-11H2,1H3,(H,18,19,21)
• InChIKey: KCDJQXUEFSEZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl](methyl)amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl](methyl)amino}methyl)-3H-quinazolin-4-one
• 别名: 2-{[[(6-hydroxy-1,4-oxazepan-6-yl)methyl](methyl)amino]methyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.789175
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8715975
• LogD (pH = 7.4): -2.4102693
• Log P: -1.102433
• 摩尔折射率: 88.4699 cm^3
• 极化性: 33.369804 Å^3
• 极化表面积: 86.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.31
• LOG S: -2.22
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 4