N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 412694
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(c2c(CNC(=O)C3ON=C(C3)C(C)C)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(C1ON=C(C1)C(C)C)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C20H21N5O2/c1-13(2)16-10-18(27-24-16)20(26)22-11-14-6-5-9-21-19(14)25-12-23-15-7-3-4-8-17(15)25/h3-9,12-13,18H,10-11H2,1-2H3,(H,22,26)
• InChIKey: ZFPLPYCYXQHPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-isopropyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-3-isopropyl-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.771009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9003966
• LogD (pH = 7.4): 3.0490992
• Log P: 3.051408
• 摩尔折射率: 111.0626 cm^3
• 极化性: 39.97593 Å^3
• 极化表面积: 81.4 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: 1
• Log P: 2.77
• LOG S: -3.64
• 极化表面积: 81.4 Å^2
• 可自由旋转的化学键: 4