N-[2-(azepan-1-yl)ethyl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide

• ChemBase编号: 336965
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCCN1CCCCCC1
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCN1CCCCCC1)C
• InChI: InChI=1S/C19H31N3O/c1-16-8-10-17(11-9-16)18(21(2)3)19(23)20-12-15-22-13-6-4-5-7-14-22/h8-11,18H,4-7,12-15H2,1-3H3,(H,20,23)
• InChIKey: BIPOUEISGFLYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• 别名: N-[2-(1-azepanyl)ethyl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.852862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7764416
• LogD (pH = 7.4): 1.3072722
• Log P: 2.8483164
• 摩尔折射率: 96.9528 cm^3
• 极化性: 37.739937 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.2
• LOG S: -4.25
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6