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

• ChemBase编号: 438676
• 分子式: C27H31FN4O3
• 平均质量: 478.5584432
• 单一同位素质量: 478.23801909
• SMILES: n1(c2c(nc1)cc(C(=O)N(CC1OCCC1)CC1CCC1)cc2NC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(cn2)Cc1ccc(cc1)F)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C27H31FN4O3/c1-18(33)30-25-13-21(27(34)31(14-19-4-2-5-19)16-23-6-3-11-35-23)12-24-26(25)32(17-29-24)15-20-7-9-22(28)10-8-20/h7-10,12-13,17,19,23H,2-6,11,14-16H2,1H3,(H,30,33)
• InChIKey: SEZQKAFLSZTRTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.445747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.449905
• LogD (pH = 7.4): 3.5286577
• Log P: 3.5297928
• 摩尔折射率: 133.2267 cm^3
• 极化性: 51.0251 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: 4.33
• LOG S: -6.34
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8