2-(2-methyl-1,4-oxazepane-4-carbonyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 587968
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CC(OCCC1)C
• Canonical SMILES: CC1OCCCN(C1)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C15H17N3O3/c1-10-9-18(7-4-8-21-10)15(20)13-16-12-6-3-2-5-11(12)14(19)17-13/h2-3,5-6,10H,4,7-9H2,1H3,(H,16,17,19)
• InChIKey: MHSPGSPMKOYXJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7615333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62936145
• LogD (pH = 7.4): 0.49564397
• Log P: 0.6314785
• 摩尔折射率: 79.1591 cm^3
• 极化性: 29.084347 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.79
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 1