7-acetamido-1-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-N-propyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 520637
• 分子式: C25H29FN4O3
• 平均质量: 452.5211632
• 单一同位素质量: 452.22236903
• SMILES: n1(c2c(nc1)cc(C(=O)N(CC1OCCC1)CCC)cc2NC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: CCCN(C(=O)c1cc(NC(=O)C)c2c(c1)ncn2Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C25H29FN4O3/c1-3-10-29(15-21-5-4-11-33-21)25(32)19-12-22-24(23(13-19)28-17(2)31)30(16-27-22)14-18-6-8-20(26)9-7-18/h6-9,12-13,16,21H,3-5,10-11,14-15H2,1-2H3,(H,28,31)
• InChIKey: ZFMONCDOCGSKBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-1-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-N-propyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-1-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-N-propyl-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-1-(4-fluorobenzyl)-N-propyl-N-(tetrahydro-2-furanylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.445751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1040578
• LogD (pH = 7.4): 3.1828415
• Log P: 3.1839774
• 摩尔折射率: 125.9563 cm^3
• 极化性: 48.071926 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -6.21
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6