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

• ChemBase编号: 488061
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1coc(n1)Cn1cnc2c1cccc2)NCCCOc1cccnc1
• InChI: InChI=1S/C20H19N5O3/c26-20(22-9-4-10-27-15-5-3-8-21-11-15)17-13-28-19(24-17)12-25-14-23-16-6-1-2-7-18(16)25/h1-3,5-8,11,13-14H,4,9-10,12H2,(H,22,26)
• InChIKey: XFQBLEWFVMFMCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82173896
• LogD (pH = 7.4): 1.1627582
• Log P: 1.1692146
• 摩尔折射率: 101.378 cm^3
• 极化性: 39.72492 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.57
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8