2-(dimethylamino)-N-(3-hydroxypropyl)-2-(4-methylphenyl)acetamide

• ChemBase编号: 863241
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCCCO
• Canonical SMILES: OCCCNC(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C14H22N2O2/c1-11-5-7-12(8-6-11)13(16(2)3)14(18)15-9-4-10-17/h5-8,13,17H,4,9-10H2,1-3H3,(H,15,18)
• InChIKey: UQRCJPMPYWFEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(3-hydroxypropyl)-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(3-hydroxypropyl)-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-(3-hydroxypropyl)-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.514316
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.97118497
• LogD (pH = 7.4): 0.6134007
• Log P: 0.9045947
• 摩尔折射率: 73.3484 cm^3
• 极化性: 28.331741 Å^3
• 极化表面积: 52.57 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: 1.19
• LOG S: -2.04
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6