5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 317690
• 分子式: C26H29FN4O3
• 平均质量: 464.5318632
• 单一同位素质量: 464.22236903
• SMILES: c1(n(c2c(C(=O)NCC(O)(CC=C)CC=C)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: C=CCC(CNC(=O)c1cc(NC(=O)C)cc2c1n(CC)c(n2)c1ccccc1F)(CC=C)O
• InChI: InChI=1S/C26H29FN4O3/c1-5-12-26(34,13-6-2)16-28-25(33)20-14-18(29-17(4)32)15-22-23(20)31(7-3)24(30-22)19-10-8-9-11-21(19)27/h5-6,8-11,14-15,34H,1-2,7,12-13,16H2,3-4H3,(H,28,33)(H,29,32)
• InChIKey: YUWVJMREQORJFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-N-(2-allyl-2-hydroxy-4-penten-1-yl)-1-ethyl-2-(2-fluorophenyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.472904
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6435294
• LogD (pH = 7.4): 3.652625
• Log P: 3.6527429
• 摩尔折射率: 142.4574 cm^3
• 极化性: 50.754272 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.57
• LOG S: -6.44
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 9