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

• ChemBase编号: 429074
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1noc(c1)Cn1c(C)nc2c1cccc2)NCc1nocc1
• InChI: InChI=1S/C17H15N5O3/c1-11-19-14-4-2-3-5-16(14)22(11)10-13-8-15(21-25-13)17(23)18-9-12-6-7-24-20-12/h2-8H,9-10H2,1H3,(H,18,23)
• InChIKey: ANOXGNUAHDSURI-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-(1,2-oxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-(1,2-oxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(3-isoxazolylmethyl)-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.073636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59663
• LogD (pH = 7.4): 1.2246602
• Log P: 1.2459215
• 摩尔折射率: 89.3735 cm^3
• 极化性: 34.03662 Å^3
• 极化表面积: 98.98 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: 7
• 质子供体: 1
• Log P: 1.07
• LOG S: -4.14
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 5