5-(2-cyclopentylacetamido)-1-methyl-2-(oxolan-2-yl)-N-(2,2,2-trifluoroethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 404405
• 分子式: C22H27F3N4O3
• 平均质量: 452.4699896
• 单一同位素质量: 452.2035254
• SMILES: n1(c(nc2c1c(C(=O)NCC(F)(F)F)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NCC(F)(F)F)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C22H27F3N4O3/c1-29-19-15(21(31)26-12-22(23,24)25)10-14(27-18(30)9-13-5-2-3-6-13)11-16(19)28-20(29)17-7-4-8-32-17/h10-11,13,17H,2-9,12H2,1H3,(H,26,31)(H,27,30)
• InChIKey: ODOWDAGDYIPEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-cyclopentylacetamido)-1-methyl-2-(oxolan-2-yl)-N-(2,2,2-trifluoroethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-cyclopentylacetamido)-3-methyl-2-(oxolan-2-yl)-N-(2,2,2-trifluoroethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclopentylacetyl)amino]-1-methyl-2-(tetrahydro-2-furanyl)-N-(2,2,2-trifluoroethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.390853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.167003
• LogD (pH = 7.4): 3.174439
• Log P: 3.174535
• 摩尔折射率: 113.5101 cm^3
• 极化性: 42.88349 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.82
• LOG S: -6.94
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6