N-(1-ethyl-1H-1,2,4-triazol-5-yl)-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)benzamide

• ChemBase编号: 736949
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(NC(=O)c2cc(CN(C(c3nocc3)C)C)ccc2)ncnn1CC
• Canonical SMILES: CCn1ncnc1NC(=O)c1cccc(c1)CN(C(c1ccon1)C)C
• InChI: InChI=1S/C18H22N6O2/c1-4-24-18(19-12-20-24)21-17(25)15-7-5-6-14(10-15)11-23(3)13(2)16-8-9-26-22-16/h5-10,12-13H,4,11H2,1-3H3,(H,19,20,21,25)
• InChIKey: QAWORTLTRTWQQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.68464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5429288
• LogD (pH = 7.4): 2.4830713
• Log P: 2.5281804
• 摩尔折射率: 112.4599 cm^3
• 极化性: 36.95432 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.08
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7