3-{3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 835032
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H21N3O4/c21-10-13-9-19(7-8-24-11-13)16(22)5-6-20-12-18-15-4-2-1-3-14(15)17(20)23/h1-4,12-13,21H,5-11H2
• InChIKey: FASKKXFVWLOSOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5533979
• LogD (pH = 7.4): -0.55102354
• Log P: -0.5509932
• 摩尔折射率: 90.1199 cm^3
• 极化性: 33.406895 Å^3
• 极化表面积: 82.44 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: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.65
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4