N-(1,3-benzothiazol-2-ylmethyl)-7-acetamido-N-methyl-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 426122
• 分子式: C26H24N6O2S
• 平均质量: 484.57276
• 单一同位素质量: 484.16814504
• SMILES: c1(nc2c(s1)cccc2)CN(C(=O)c1cc2ncn(c2c(NC(=O)C)c1)CCc1ncccc1)C
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C26H24N6O2S/c1-17(33)29-22-14-18(26(34)31(2)15-24-30-20-8-3-4-9-23(20)35-24)13-21-25(22)32(16-28-21)12-10-19-7-5-6-11-27-19/h3-9,11,13-14,16H,10,12,15H2,1-2H3,(H,29,33)
• InChIKey: UQRLAUZLDRIMHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-7-acetamido-N-methyl-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-7-acetamido-N-methyl-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4579847
• LogD (pH = 7.4): 2.7766924
• Log P: 2.7820337
• 摩尔折射率: 135.2432 cm^3
• 极化性: 53.154743 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.4486265

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.74
• LOG S: -6.05
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7