2-(dimethylamino)-2-(3-methylphenyl)-N,N-dipropylacetamide

• ChemBase编号: 710403
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)C(c1cccc(c1)C)N(C)C)CCC
• InChI: InChI=1S/C17H28N2O/c1-6-11-19(12-7-2)17(20)16(18(4)5)15-10-8-9-14(3)13-15/h8-10,13,16H,6-7,11-12H2,1-5H3
• InChIKey: GLHHJDGANIPFCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N,N-dipropylacetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N,N-dipropylacetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N,N-dipropylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.624627
• LogD (pH = 7.4): 3.2173445
• Log P: 3.5170739
• 摩尔折射率: 85.6326 cm^3
• 极化性: 33.26313 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.53
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7