2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(pyridin-4-yl)propyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 481996
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H19N5O2/c1-2-15(14-7-9-21-10-8-14)24-20(26)17-12-27-19(23-17)11-25-13-22-16-5-3-4-6-18(16)25/h3-10,12-13,15H,2,11H2,1H3,(H,24,26)
• InChIKey: QKSCLMFNGFFKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(pyridin-4-yl)propyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-[1-(pyridin-4-yl)propyl]-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-[1-(4-pyridinyl)propyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.448851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7429572
• LogD (pH = 7.4): 2.121697
• Log P: 2.1287758
• 摩尔折射率: 99.5158 cm^3
• 极化性: 39.03385 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.25
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5