2-benzyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-5-formamido-1-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 411158
• 分子式: C26H22FN5O2
• 平均质量: 455.4835832
• 单一同位素质量: 455.17575319
• SMILES: c1(nc2c(c(C(=O)NCc3[nH]c4c(c3)cc(cc4)F)cc(c2)NC=O)n1C)Cc1ccccc1
• Canonical SMILES: O=CNc1cc2nc(n(c2c(c1)C(=O)NCc1cc2c([nH]1)ccc(c2)F)C)Cc1ccccc1
• InChI: InChI=1S/C26H22FN5O2/c1-32-24(9-16-5-3-2-4-6-16)31-23-13-19(29-15-33)12-21(25(23)32)26(34)28-14-20-11-17-10-18(27)7-8-22(17)30-20/h2-8,10-13,15,30H,9,14H2,1H3,(H,28,34)(H,29,33)
• InChIKey: WNWRAVDSCSUNLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-5-formamido-1-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-benzyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-6-formamido-3-methyl-1,3-benzodiazole-4-carboxamide
• 别名: 2-benzyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-5-(formylamino)-1-methyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.175688
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.4798484
• LogD (pH = 7.4): 3.5882602
• Log P: 3.589851
• 摩尔折射率: 129.1684 cm^3
• 极化性: 49.920475 Å^3
• 极化表面积: 91.81 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: 4
• 质子供体: 3
• Log P: 4.74
• LOG S: -7.03
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 6