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

• ChemBase编号: 819352
• 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)N(Cc1cnccc1)C
• Canonical SMILES: O=C(c1noc(c1)Cn1cnc2c1cccc2)N(Cc1cccnc1)C
• InChI: InChI=1S/C19H17N5O2/c1-23(11-14-5-4-8-20-10-14)19(25)17-9-15(26-22-17)12-24-13-21-16-6-2-3-7-18(16)24/h2-10,13H,11-12H2,1H3
• InChIKey: IADFYNQQWYKMKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3280067
• LogD (pH = 7.4): 1.6762042
• Log P: 1.6828431
• 摩尔折射率: 96.7528 cm^3
• 极化性: 37.197327 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 1.0
• LOG S: -2.88
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5