1-methyl-2-(morpholin-4-yl)-N-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 654589
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1ccccc1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-24-19-8-7-17(20(26)22-10-9-16-5-3-2-4-6-16)15-18(19)23-21(24)25-11-13-27-14-12-25/h2-8,15H,9-14H2,1H3,(H,22,26)
• InChIKey: FBLXGJZKIAXDNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-N-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-2-(morpholin-4-yl)-N-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-2-(4-morpholinyl)-N-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.669873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.987112
• LogD (pH = 7.4): 3.142004
• Log P: 3.1444242
• 摩尔折射率: 106.1843 cm^3
• 极化性: 40.981895 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5