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

• ChemBase编号: 474380
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(Nc1cc(NC(=O)CCC)ccc1)N(CCN1CCCCCC1)C
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)N(CCN1CCCCCC1)C
• InChI: InChI=1S/C20H32N4O2/c1-3-9-19(25)21-17-10-8-11-18(16-17)22-20(26)23(2)14-15-24-12-6-4-5-7-13-24/h8,10-11,16H,3-7,9,12-15H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: HLBDCLHTCQIZJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.084206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17579189
• LogD (pH = 7.4): 1.4212728
• Log P: 3.021157
• 摩尔折射率: 108.2441 cm^3
• 极化性: 40.434372 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.77
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7