2-(dimethylamino)-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2-(3-fluorophenyl)acetamide

• ChemBase编号: 743766
• 分子式: C20H22F2N4O
• 平均质量: 372.4116864
• 单一同位素质量: 372.17616778
• SMILES: n1c2c([nH]c1CCCNC(=O)C(c1cc(F)ccc1)N(C)C)ccc(c2)F
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCCCc1[nH]c2c(n1)cc(cc2)F)N(C)C
• InChI: InChI=1S/C20H22F2N4O/c1-26(2)19(13-5-3-6-14(21)11-13)20(27)23-10-4-7-18-24-16-9-8-15(22)12-17(16)25-18/h3,5-6,8-9,11-12,19H,4,7,10H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: YUYKQFYLZNCYRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2-(3-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2-(3-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.9084835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2565134
• LogD (pH = 7.4): 2.791533
• Log P: 2.9162912
• 摩尔折射率: 99.8868 cm^3
• 极化性: 39.166878 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.55
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7