1-ethyl-5-(2-methoxyacetamido)-N-methyl-2-(pyridin-3-yl)-N-[1-(thiophen-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 781562
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: c1(n(c2c(C(=O)N(C(c3sccc3)C)C)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(C(c1cccs1)C)C)CC)c1cccnc1
• InChI: InChI=1S/C25H27N5O3S/c1-5-30-23-19(25(32)29(3)16(2)21-9-7-11-34-21)12-18(27-22(31)15-33-4)13-20(23)28-24(30)17-8-6-10-26-14-17/h6-14,16H,5,15H2,1-4H3,(H,27,31)
• InChIKey: NZUDPDQNCKLOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(2-methoxyacetamido)-N-methyl-2-(pyridin-3-yl)-N-[1-(thiophen-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-ethyl-6-(2-methoxyacetamido)-N-methyl-2-(pyridin-3-yl)-N-[1-(thiophen-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 1-ethyl-5-[(methoxyacetyl)amino]-N-methyl-2-(3-pyridinyl)-N-[1-(2-thienyl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.372946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0368507
• LogD (pH = 7.4): 3.062259
• Log P: 3.0625966
• 摩尔折射率: 143.668 cm^3
• 极化性: 51.63706 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.89
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6