N-{3-[2-(dimethylamino)acetamido]-4-methylphenyl}azocane-1-carboxamide

• ChemBase编号: 486274
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(N1CCCCCCC1)Nc1cc(NC(=O)CN(C)C)c(cc1)C
• Canonical SMILES: CN(CC(=O)Nc1cc(ccc1C)NC(=O)N1CCCCCCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-15-9-10-16(13-17(15)21-18(24)14-22(2)3)20-19(25)23-11-7-5-4-6-8-12-23/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: WGGSVECCOBAEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(dimethylamino)acetamido]-4-methylphenyl}azocane-1-carboxamide
• IUPAC传统名: N-{3-[2-(dimethylamino)acetamido]-4-methylphenyl}azocane-1-carboxamide
• 别名: N-{3-[(N,N-dimethylglycyl)amino]-4-methylphenyl}azocane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.130904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0393343
• LogD (pH = 7.4): 2.507905
• Log P: 2.7068965
• 摩尔折射率: 104.0683 cm^3
• 极化性: 38.5162 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.61
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4