2-(dimethylamino)-N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-2-(3-methylphenyl)acetamide

• ChemBase编号: 521543
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(Cc1ccc(F)cc1)CCCO
• Canonical SMILES: OCCCN(C(=O)C(c1cccc(c1)C)N(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN2O2/c1-16-6-4-7-18(14-16)20(23(2)3)21(26)24(12-5-13-25)15-17-8-10-19(22)11-9-17/h4,6-11,14,20,25H,5,12-13,15H2,1-3H3
• InChIKey: OFWFSWOUKQGWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-(4-fluorobenzyl)-N-(3-hydroxypropyl)-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.932504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.103472
• LogD (pH = 7.4): 2.6959612
• Log P: 2.995446
• 摩尔折射率: 103.0741 cm^3
• 极化性: 39.414986 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.72
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8