N-cyclohexyl-1-(2-ethoxyethyl)-2-oxo-N-propyl-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 816794
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(C1CCCCC1)CCC)cc2)CCOCC
• Canonical SMILES: CCCN(C(=O)c1ccc2c(c1)[nH]c(=O)n2CCOCC)C1CCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-3-12-23(17-8-6-5-7-9-17)20(25)16-10-11-19-18(15-16)22-21(26)24(19)13-14-27-4-2/h10-11,15,17H,3-9,12-14H2,1-2H3,(H,22,26)
• InChIKey: IQBQPOAKHNLKEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.744478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4768343
• LogD (pH = 7.4): 3.4768326
• Log P: 3.4768345
• 摩尔折射率: 108.0614 cm^3
• 极化性: 40.501114 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.69
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 8