3-[2-(azepan-1-yl)acetamido]-N-(2,5-dimethylphenyl)propanamide

• ChemBase编号: 471617
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(NC(=O)CCNC(=O)CN2CCCCCC2)c(ccc(c1)C)C
• Canonical SMILES: O=C(CN1CCCCCC1)NCCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C19H29N3O2/c1-15-7-8-16(2)17(13-15)21-18(23)9-10-20-19(24)14-22-11-5-3-4-6-12-22/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: ZZJZLXRUKKPRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(azepan-1-yl)acetamido]-N-(2,5-dimethylphenyl)propanamide
• IUPAC传统名: 3-[2-(azepan-1-yl)acetamido]-N-(2,5-dimethylphenyl)propanamide
• 别名: 3-[(azepan-1-ylacetyl)amino]-N-(2,5-dimethylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.289707
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17717165
• LogD (pH = 7.4): 1.593559
• Log P: 2.5559618
• 摩尔折射率: 98.6783 cm^3
• 极化性: 37.316483 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.28
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6