N-[2-(azepan-1-yl)ethyl]-N-ethyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 442382
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1nc2ccccc2c(=O)[nH]1)CCN1CCCCCC1
• InChI: InChI=1S/C19H26N4O2/c1-2-23(14-13-22-11-7-3-4-8-12-22)19(25)17-20-16-10-6-5-9-15(16)18(24)21-17/h5-6,9-10H,2-4,7-8,11-14H2,1H3,(H,20,21,24)
• InChIKey: PVUSJNJGGOBBTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7532225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97367924
• LogD (pH = 7.4): 0.60940856
• Log P: 0.93309903
• 摩尔折射率: 100.3111 cm^3
• 极化性: 37.24493 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.46
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5