7-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[1-(thiophen-2-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 336704
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NC(Cc3sccc3)C)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NC(Cc1cccs1)C
• InChI: InChI=1S/C26H28N4O3S/c1-18(13-21-9-6-12-34-21)28-26(32)20-14-22-25(23(15-20)29-24(31)16-33-2)30(17-27-22)11-10-19-7-4-3-5-8-19/h3-9,12,14-15,17-18H,10-11,13,16H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: OJRURKZRTIKCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[1-(thiophen-2-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[1-(thiophen-2-yl)propan-2-yl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(methoxyacetyl)amino]-N-[1-methyl-2-(2-thienyl)ethyl]-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.525557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8916142
• LogD (pH = 7.4): 3.9755628
• Log P: 3.9768102
• 摩尔折射率: 135.311 cm^3
• 极化性: 51.782085 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.3
• LOG S: -6.27
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9