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

• ChemBase编号: 546116
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nnn(c1)CC)NC(=O)c1cc(CN2C(c3onc(c3)C)CCC2)ccc1
• Canonical SMILES: CCn1nnc(c1)NC(=O)c1cccc(c1)CN1CCCC1c1onc(c1)C
• InChI: InChI=1S/C20H24N6O2/c1-3-26-13-19(22-24-26)21-20(27)16-7-4-6-15(11-16)12-25-9-5-8-17(25)18-10-14(2)23-28-18/h4,6-7,10-11,13,17H,3,5,8-9,12H2,1-2H3,(H,21,27)
• InChIKey: XMOWGHOHJQZJDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.951158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.643912
• LogD (pH = 7.4): 2.2707596
• Log P: 2.6107314
• 摩尔折射率: 120.1915 cm^3
• 极化性: 39.833035 Å^3
• 极化表面积: 89.08 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: 0.27
• LOG S: -3.51
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6