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

• ChemBase编号: 780146
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(NC(=O)c2cc(CN(C3CC(OCC3)(C)C)C)ccc2)ncnn1CC
• Canonical SMILES: CCn1ncnc1NC(=O)c1cccc(c1)CN(C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C20H29N5O2/c1-5-25-19(21-14-22-25)23-18(26)16-8-6-7-15(11-16)13-24(4)17-9-10-27-20(2,3)12-17/h6-8,11,14,17H,5,9-10,12-13H2,1-4H3,(H,21,22,23,26)
• InChIKey: CGIRLOZADDMZFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.686332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7625145
• LogD (pH = 7.4): 0.8224452
• Log P: 2.4472635
• 摩尔折射率: 119.9661 cm^3
• 极化性: 40.532578 Å^3
• 极化表面积: 72.28 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: 2.13
• LOG S: -3.73
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6