N-{1-[(4-fluorophenyl)methyl]-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase编号: 692209
• 分子式: C25H24FN5O3S
• 平均质量: 493.5531632
• 单一同位素质量: 493.15838887
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCCC1c1nccs1)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H24FN5O3S/c1-34-14-22(32)29-18-11-19(25(33)31-9-2-3-21(31)24-27-8-10-35-24)23-20(12-18)28-15-30(23)13-16-4-6-17(26)7-5-16/h4-8,10-12,15,21H,2-3,9,13-14H2,1H3,(H,29,32)
• InChIKey: YBBNWNCYYWONGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• 别名: N-(1-(4-fluorobenzyl)-7-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-1H-benzimidazol-5-yl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.374042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7243724
• LogD (pH = 7.4): 2.7852676
• Log P: 2.7861226
• 摩尔折射率: 131.3167 cm^3
• 极化性: 49.958344 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.84
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6