4-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,4-oxazepan-6-ol

• ChemBase编号: 779882
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(c2c(nc1N(C)C)CCCC2)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C15H24N4O2/c1-18(2)15-16-13-6-4-3-5-12(13)14(17-15)19-7-8-21-10-11(20)9-19/h11,20H,3-10H2,1-2H3
• InChIKey: QZASAUUIOFWWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,4-oxazepan-6-ol
• 别名: 4-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.081312
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5206446
• LogD (pH = 7.4): 1.8160572
• Log P: 2.0164015
• 摩尔折射率: 83.9344 cm^3
• 极化性: 30.793495 Å^3
• 极化表面积: 61.72 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.88
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2