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

• ChemBase编号: 449543
• 分子式: C27H30F2N4O3
• 平均质量: 496.5489064
• 单一同位素质量: 496.22859728
• SMILES: n1(c(nc2c1c(C(=O)NCc1c(c(F)ccc1)F)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NCc1cccc(c1F)F)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C27H30F2N4O3/c1-33-25-19(27(35)30-15-17-8-4-9-20(28)24(17)29)13-18(31-23(34)12-16-6-2-3-7-16)14-21(25)32-26(33)22-10-5-11-36-22/h4,8-9,13-14,16,22H,2-3,5-7,10-12,15H2,1H3,(H,30,35)(H,31,34)
• InChIKey: LACLSOAZGQQLOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.387389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2217364
• LogD (pH = 7.4): 4.229219
• Log P: 4.2293158
• 摩尔折射率: 133.1054 cm^3
• 极化性: 50.712486 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: 4.72
• LOG S: -8.54
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7