1-(2-ethoxyethyl)-5-(4-ethyl-3,3-dimethylpiperazine-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 392001
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CC(N(CC1)CC)(C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCN(C(C1)(C)C)CC
• InChI: InChI=1S/C20H30N4O3/c1-5-23-10-9-22(14-20(23,3)4)18(25)15-7-8-17-16(13-15)21-19(26)24(17)11-12-27-6-2/h7-8,13H,5-6,9-12,14H2,1-4H3,(H,21,26)
• InChIKey: HRCGLPVZZBEERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-5-(4-ethyl-3,3-dimethylpiperazine-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(2-ethoxyethyl)-5-(4-ethyl-3,3-dimethylpiperazine-1-carbonyl)-3H-1,3-benzodiazol-2-one
• 别名: 1-(2-ethoxyethyl)-5-[(4-ethyl-3,3-dimethylpiperazin-1-yl)carbonyl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.744519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43382984
• LogD (pH = 7.4): 1.2564524
• Log P: 1.6993128
• 摩尔折射率: 107.6303 cm^3
• 极化性: 40.191856 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.44
• LOG S: -2.34
• 极化表面积: 70.57 Å^2
• 可自由旋转的化学键: 6