2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide

• ChemBase编号: 753798
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: c1(C(C(=O)NCCN2c3c(CCC2)cccc3)N(C)C)c(F)cccc1
• Canonical SMILES: Fc1ccccc1C(C(=O)NCCN1CCCc2c1cccc2)N(C)C
• InChI: InChI=1S/C21H26FN3O/c1-24(2)20(17-10-4-5-11-18(17)22)21(26)23-13-15-25-14-7-9-16-8-3-6-12-19(16)25/h3-6,8,10-12,20H,7,9,13-15H2,1-2H3,(H,23,26)
• InChIKey: LIXGRVDFCOZAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.605645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7016041
• LogD (pH = 7.4): 3.528732
• Log P: 3.5582395
• 摩尔折射率: 103.7941 cm^3
• 极化性: 39.208763 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: 2
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.81
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6