N-(dimethyl-1,2-oxazol-4-yl)-3-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)benzamide

• ChemBase编号: 601761
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(NC(=O)c2cc(CN(C(c3nccs3)C)C)ccc2)c(onc1C)C
• Canonical SMILES: CC(c1nccs1)N(Cc1cccc(c1)C(=O)Nc1c(C)noc1C)C
• InChI: InChI=1S/C19H22N4O2S/c1-12-17(14(3)25-22-12)21-18(24)16-7-5-6-15(10-16)11-23(4)13(2)19-20-8-9-26-19/h5-10,13H,11H2,1-4H3,(H,21,24)
• InChIKey: AVLOINPGRMPTFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-3-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)benzamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-3-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)benzamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-3-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.756242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.724564
• LogD (pH = 7.4): 2.6799672
• Log P: 2.727201
• 摩尔折射率: 104.9593 cm^3
• 极化性: 38.720585 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.09
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6