N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-(dimethyl-1,2-oxazol-4-yl)propanamide

• ChemBase编号: 550334
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(c2c(CNC(=O)CCc3c(onc3C)C)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C21H21N5O2/c1-14-17(15(2)28-25-14)9-10-20(27)23-12-16-6-5-11-22-21(16)26-13-24-18-7-3-4-8-19(18)26/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,27)
• InChIKey: VXAXSFMDTAAXML-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-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-3-(3,5-dimethyl-4-isoxazolyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.059093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2922087
• LogD (pH = 7.4): 2.434695
• Log P: 2.436924
• 摩尔折射率: 116.542 cm^3
• 极化性: 41.018578 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: 1.19
• LOG S: -4.51
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6