5-acetamido-2-ethyl-N-methyl-1-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 322342
• 分子式: C24H25N5O2S
• 平均质量: 447.5526
• 单一同位素质量: 447.17289607
• SMILES: n1(c2c(C(=O)N(Cc3cscc3)C)cc(cc2nc1CC)NC(=O)C)Cc1cnccc1
• Canonical SMILES: CCc1nc2c(n1Cc1cccnc1)c(cc(c2)NC(=O)C)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C24H25N5O2S/c1-4-22-27-21-11-19(26-16(2)30)10-20(24(31)28(3)13-18-7-9-32-15-18)23(21)29(22)14-17-6-5-8-25-12-17/h5-12,15H,4,13-14H2,1-3H3,(H,26,30)
• InChIKey: IQWSJQUMVMHHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-2-ethyl-N-methyl-1-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-2-ethyl-N-methyl-3-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-2-ethyl-N-methyl-1-(3-pyridinylmethyl)-N-(3-thienylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.592021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5148902
• LogD (pH = 7.4): 2.8487923
• Log P: 2.8541992
• 摩尔折射率: 126.8417 cm^3
• 极化性: 48.344147 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 3.15
• LOG S: -6.1
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6