2-(dimethylamino)-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2-(4-fluorophenyl)acetamide

• ChemBase编号: 433852
• 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(c1ccc(cc1)F)N(C)C)ccc(c2)F
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)NCCCc1[nH]c2c(n1)cc(cc2)F)N(C)C
• InChI: InChI=1S/C20H22F2N4O/c1-26(2)19(13-5-7-14(21)8-6-13)20(27)23-11-3-4-18-24-16-10-9-15(22)12-17(16)25-18/h5-10,12,19H,3-4,11H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: UHBCTINLYFTYGJ-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-(4-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2-(4-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-2-(4-fluorophenyl)acetamide

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 99.8868 cm^3
• 极化性: 39.166893 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
• Acid pKa: 11.908484
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1518466
• LogD (pH = 7.4): 2.7623954
• Log P: 2.9162912