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

• ChemBase编号: 692200
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1noc(c1)Cn1c(C)nc2c1cccc2)NCc1cccnc1
• InChI: InChI=1S/C19H17N5O2/c1-13-22-16-6-2-3-7-18(16)24(13)12-15-9-17(23-26-15)19(25)21-11-14-5-4-8-20-10-14/h2-10H,11-12H2,1H3,(H,21,25)
• InChIKey: KTVNPVDNMFCQEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.245002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86041296
• LogD (pH = 7.4): 1.5599595
• Log P: 1.5822318
• 摩尔折射率: 96.2968 cm^3
• 极化性: 37.118233 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: 1.59
• LOG S: -4.56
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5