5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(3-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 756609
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NCc1ncccc1C
• Canonical SMILES: O=C(c1noc(c1)Cn1cnc2c1cccc2)NCc1ncccc1C
• InChI: InChI=1S/C19H17N5O2/c1-13-5-4-8-20-17(13)10-21-19(25)16-9-14(26-23-16)11-24-12-22-15-6-2-3-7-18(15)24/h2-9,12H,10-11H2,1H3,(H,21,25)
• InChIKey: UVULXSXKOBXEMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(3-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(3-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[(3-methyl-2-pyridinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.200356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7135901
• LogD (pH = 7.4): 2.0476418
• Log P: 2.0540605
• 摩尔折射率: 96.3751 cm^3
• 极化性: 37.12215 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.78
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5