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

• ChemBase编号: 488887
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nnn(c1)CC)NC(=O)c1ccc(CN(C(c2nocc2)C)C)cc1
• Canonical SMILES: CCn1nnc(c1)NC(=O)c1ccc(cc1)CN(C(c1ccon1)C)C
• InChI: InChI=1S/C18H22N6O2/c1-4-24-12-17(20-22-24)19-18(25)15-7-5-14(6-8-15)11-23(3)13(2)16-9-10-26-21-16/h5-10,12-13H,4,11H2,1-3H3,(H,19,25)
• InChIKey: SURJLBSNVGRYKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.975231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4630364
• LogD (pH = 7.4): 2.6544318
• Log P: 2.7440317
• 摩尔折射率: 112.483 cm^3
• 极化性: 36.959496 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: 0.8
• LOG S: -2.47
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7