5-amino-2-ethyl-1-(3-methoxypropyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 518004
• 分子式: C22H25F3N4O3
• 平均质量: 450.4541096
• 单一同位素质量: 450.18787534
• SMILES: c1(c2n(c(nc2cc(c1)N)CC)CCCOC)C(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: COCCCn1c(CC)nc2c1c(cc(c2)N)C(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C22H25F3N4O3/c1-3-19-28-18-12-15(26)11-17(20(18)29(19)8-5-9-31-2)21(30)27-13-14-6-4-7-16(10-14)32-22(23,24)25/h4,6-7,10-12H,3,5,8-9,13,26H2,1-2H3,(H,27,30)
• InChIKey: OFSYUBOATBLPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-2-ethyl-1-(3-methoxypropyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-amino-2-ethyl-3-(3-methoxypropyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,3-benzodiazole-4-carboxamide
• 别名: 5-amino-2-ethyl-1-(3-methoxypropyl)-N-[3-(trifluoromethoxy)benzyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.859764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6745744
• LogD (pH = 7.4): 3.6389556
• Log P: 3.72074
• 摩尔折射率: 111.2001 cm^3
• 极化性: 43.363964 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 4.2
• LOG S: -5.54
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7