2-{[1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]formamido}-N,N-dimethylacetamide

• ChemBase编号: 390401
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCC(=O)N(C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCC(=O)N(C)C
• InChI: InChI=1S/C16H22N4O4/c1-4-24-8-7-20-13-6-5-11(9-12(13)18-16(20)23)15(22)17-10-14(21)19(2)3/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,22)(H,18,23)
• InChIKey: JAFLPKCHCTZYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]formamido}-N,N-dimethylacetamide
• IUPAC传统名: 2-{[1-(2-ethoxyethyl)-2-oxo-3H-1,3-benzodiazol-5-yl]formamido}-N,N-dimethylacetamide
• 别名: N-[2-(dimethylamino)-2-oxoethyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.736965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30704972
• LogD (pH = 7.4): -0.3070515
• Log P: -0.30704963
• 摩尔折射率: 90.5781 cm^3
• 极化性: 33.30754 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.21
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 7