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

• ChemBase编号: 496447
• 分子式: C28H26N6O3
• 平均质量: 494.54444
• 单一同位素质量: 494.20663872
• SMILES: c12ncn(c1c(NC(=O)C)cc(C(=O)N(Cc1noc(c1)c1ccccc1)C)c2)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C28H26N6O3/c1-19(35)31-25-15-21(14-24-27(25)34(18-30-24)13-11-22-10-6-7-12-29-22)28(36)33(2)17-23-16-26(37-32-23)20-8-4-3-5-9-20/h3-10,12,14-16,18H,11,13,17H2,1-2H3,(H,31,35)
• InChIKey: WHLMHRUFOVQMIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2577975
• LogD (pH = 7.4): 2.5765429
• Log P: 2.581885
• 摩尔折射率: 140.779 cm^3
• 极化性: 54.798004 Å^3
• 极化表面积: 106.15 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: 7
• 质子供体: 1
• Log P: 2.88
• LOG S: -6.65
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 8