3-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 623603
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C15H17N3O4/c19-11-7-17(5-6-22-9-11)14(20)8-18-10-16-13-4-2-1-3-12(13)15(18)21/h1-4,10-11,19H,5-9H2
• InChIKey: XQMHAVYHXHXPQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7831639
• LogD (pH = 7.4): -0.78203917
• Log P: -0.7820247
• 摩尔折射率: 80.5333 cm^3
• 极化性: 29.748096 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.2
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2