N-{1-[(4-fluorophenyl)methyl]-7-(3-oxopiperazine-1-carbonyl)-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase编号: 655876
• 分子式: C22H22FN5O4
• 平均质量: 439.4395832
• 单一同位素质量: 439.16558243
• SMILES: c1(C(=O)N2CC(=O)NCC2)c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCNC(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H22FN5O4/c1-32-12-20(30)26-16-8-17(22(31)27-7-6-24-19(29)11-27)21-18(9-16)25-13-28(21)10-14-2-4-15(23)5-3-14/h2-5,8-9,13H,6-7,10-12H2,1H3,(H,24,29)(H,26,30)
• InChIKey: CIFSIZNKTCCGPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-7-(3-oxopiperazine-1-carbonyl)-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-7-(3-oxopiperazine-1-carbonyl)-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• 别名: N-{1-(4-fluorobenzyl)-7-[(3-oxo-1-piperazinyl)carbonyl]-1H-benzimidazol-5-yl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.346784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3734795
• LogD (pH = 7.4): 0.43427414
• Log P: 0.43512818
• 摩尔折射率: 115.7169 cm^3
• 极化性: 43.819595 Å^3
• 极化表面积: 105.56 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: 6
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.75
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5