1-(2-ethoxyethyl)-2-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 550663
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NC1CC(NC(C1)(C)C)(C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H32N4O3/c1-6-28-10-9-25-17-8-7-14(11-16(17)23-19(25)27)18(26)22-15-12-20(2,3)24-21(4,5)13-15/h7-8,11,15,24H,6,9-10,12-13H2,1-5H3,(H,22,26)(H,23,27)
• InChIKey: QTNSIXCPWNRBQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-2-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-2-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-2-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.741447
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6196952
• LogD (pH = 7.4): -1.1832297
• Log P: 1.6126192
• 摩尔折射率: 111.1483 cm^3
• 极化性: 42.029987 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: 2.66
• LOG S: -3.77
• 极化表面积: 88.15 Å^2
• 可自由旋转的化学键: 6