1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-[1-(pyridin-2-yl)propan-2-yl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 393227
• 分子式: C26H26FN5O3
• 平均质量: 475.5147432
• 单一同位素质量: 475.20196794
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NC(Cc1ncccc1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NC(Cc1ccccn1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H26FN5O3/c1-17(11-20-5-3-4-10-28-20)30-26(34)22-12-21(31-24(33)15-35-2)13-23-25(22)32(16-29-23)14-18-6-8-19(27)9-7-18/h3-10,12-13,16-17H,11,14-15H2,1-2H3,(H,30,34)(H,31,33)
• InChIKey: UMDWECKZYPQVEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.37278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6218522
• LogD (pH = 7.4): 2.7286415
• Log P: 2.7301207
• 摩尔折射率: 131.0374 cm^3
• 极化性: 50.129253 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.97
• LOG S: -6.25
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8