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

• ChemBase编号: 678551
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1noc(c1)Cn1c(C)nc2c1cccc2)NC1CCCC1
• InChI: InChI=1S/C18H20N4O2/c1-12-19-15-8-4-5-9-17(15)22(12)11-14-10-16(21-24-14)18(23)20-13-6-2-3-7-13/h4-5,8-10,13H,2-3,6-7,11H2,1H3,(H,20,23)
• InChIKey: JEHNPRSDABKCAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7808416
• LogD (pH = 7.4): 2.4088764
• Log P: 2.430133
• 摩尔折射率: 90.2543 cm^3
• 极化性: 35.063232 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.03
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4