N-(5-methyl-1,3-thiazol-2-yl)-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)benzamide

• ChemBase编号: 338729
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(NC(=O)c2cc(CN(C(c3nocc3)C)C)ccc2)ncc(s1)C
• Canonical SMILES: Cc1cnc(s1)NC(=O)c1cccc(c1)CN(C(c1ccon1)C)C
• InChI: InChI=1S/C18H20N4O2S/c1-12-10-19-18(25-12)20-17(23)15-6-4-5-14(9-15)11-22(3)13(2)16-7-8-24-21-16/h4-10,13H,11H2,1-3H3,(H,19,20,23)
• InChIKey: FLOZYNQILNLQOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3334875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7486866
• LogD (pH = 7.4): 3.6895123
• Log P: 3.7346857
• 摩尔折射率: 99.8985 cm^3
• 极化性: 36.96544 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: 2.27
• LOG S: -3.74
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6