3-[3-({[2-(azepan-1-yl)ethyl](ethyl)carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase编号: 572429
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(Nc1cc(CCC(=O)NC)ccc1)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)CCC(=O)NC)CCN1CCCCCC1
• InChI: InChI=1S/C21H34N4O2/c1-3-25(16-15-24-13-6-4-5-7-14-24)21(27)23-19-10-8-9-18(17-19)11-12-20(26)22-2/h8-10,17H,3-7,11-16H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: SBZDTXMUNHMQDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[2-(azepan-1-yl)ethyl](ethyl)carbamoyl}amino)phenyl]-N-methylpropanamide
• IUPAC传统名: 3-[3-({[2-(azepan-1-yl)ethyl](ethyl)carbamoyl}amino)phenyl]-N-methylpropanamide
• 别名: 3-[3-({[(2-azepan-1-ylethyl)(ethyl)amino]carbonyl}amino)phenyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.357876
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.704765
• LogD (pH = 7.4): 0.89045274
• Log P: 2.4942005
• 摩尔折射率: 111.5293 cm^3
• 极化性: 42.286663 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.94
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8