N-(1,3-benzothiazol-2-ylmethyl)-5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 607080
• 分子式: C25H22N6O3S
• 平均质量: 486.54558
• 单一同位素质量: 486.14740959
• SMILES: n1(c(nc2c1c(C(=O)NCc1nc3c(s1)cccc3)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1nc2c(s1)cccc2)C)c1ccncc1
• InChI: InChI=1S/C25H22N6O3S/c1-31-23-17(25(33)27-13-22-29-18-5-3-4-6-20(18)35-22)11-16(28-21(32)14-34-2)12-19(23)30-24(31)15-7-9-26-10-8-15/h3-12H,13-14H2,1-2H3,(H,27,33)(H,28,32)
• InChIKey: SPDJHGMYTMGIQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.368515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3304577
• LogD (pH = 7.4): 2.365583
• Log P: 2.3660486
• 摩尔折射率: 143.1117 cm^3
• 极化性: 52.754242 Å^3
• 极化表面积: 111.03 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: 7
• 质子供体: 2
• Log P: 2.73
• LOG S: -6.08
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 6