N-[2-(azepan-1-yl)ethyl]-N-ethyl-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase编号: 577006
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(C(=O)CCn1cnc2c(c1=O)cccc2)CCN1CCCCCC1
• InChI: InChI=1S/C21H30N4O2/c1-2-24(16-15-23-12-7-3-4-8-13-23)20(26)11-14-25-17-22-19-10-6-5-9-18(19)21(25)27/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3
• InChIKey: WTIMIMKBJZEPMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2484908
• LogD (pH = 7.4): 0.32839093
• Log P: 1.9742107
• 摩尔折射率: 109.7064 cm^3
• 极化性: 40.92649 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.74
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7