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

• ChemBase编号: 857827
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC1Cc3c(C1)cccc3)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-25-20-7-6-17(14-19(20)24-22(25)26-8-10-28-11-9-26)21(27)23-18-12-15-4-2-3-5-16(15)13-18/h2-7,14,18H,8-13H2,1H3,(H,23,27)
• InChIKey: UPILCZPUZGZZHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.755824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0875823
• LogD (pH = 7.4): 3.2416747
• Log P: 3.2440798
• 摩尔折射率: 109.1641 cm^3
• 极化性: 42.090466 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.17
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3