N-[3-({[2-(azepan-1-yl)ethyl](ethyl)carbamoyl}amino)-4-methoxyphenyl]acetamide

• ChemBase编号: 318139
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1OC)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1OC)NC(=O)C)CCN1CCCCCC1
• InChI: InChI=1S/C20H32N4O3/c1-4-24(14-13-23-11-7-5-6-8-12-23)20(26)22-18-15-17(21-16(2)25)9-10-19(18)27-3/h9-10,15H,4-8,11-14H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: DDSJTSTZQJKEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[2-(azepan-1-yl)ethyl](ethyl)carbamoyl}amino)-4-methoxyphenyl]acetamide
• IUPAC传统名: N-[3-({[2-(azepan-1-yl)ethyl](ethyl)carbamoyl}amino)-4-methoxyphenyl]acetamide
• 别名: N-[3-({[(2-azepan-1-ylethyl)(ethyl)amino]carbonyl}amino)-4-methoxyphenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.722775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1061677
• LogD (pH = 7.4): 0.50456876
• Log P: 2.075189
• 摩尔折射率: 110.228 cm^3
• 极化性: 41.117653 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.9
• LOG S: -4.42
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7