5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 771518
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1C(C=CC1)CCCC)c2)N1CCOCC1
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-3-4-6-17-7-5-10-25(17)20(26)16-8-9-19-18(15-16)22-21(23(19)2)24-11-13-27-14-12-24/h5,7-9,15,17H,3-4,6,10-14H2,1-2H3
• InChIKey: KDGGWIBCOGVAHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole
• 别名: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3889146
• LogD (pH = 7.4): 3.5366063
• Log P: 3.5388913
• 摩尔折射率: 108.2078 cm^3
• 极化性: 41.464153 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.21
• LOG S: -3.77
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5