1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(pyrazin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 630728
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1nccnc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C18H21N5O3/c1-3-26-9-8-23-16-5-4-13(10-15(16)21-18(23)25)17(24)22(2)12-14-11-19-6-7-20-14/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,25)
• InChIKey: RDFMSVCQFKKSHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(pyrazin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(pyrazin-2-ylmethyl)-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(pyrazin-2-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.744517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16883083
• LogD (pH = 7.4): 0.16883187
• Log P: 0.16883378
• 摩尔折射率: 97.5512 cm^3
• 极化性: 36.17598 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.79
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7