6,7-dimethyl-2-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 744291
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1([nH]c2c(n1)ccc(c2C)C)C(CN1CCOCC1)(C)C
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)C(CN1CCOCC1)(C)C
• InChI: InChI=1S/C17H25N3O/c1-12-5-6-14-15(13(12)2)19-16(18-14)17(3,4)11-20-7-9-21-10-8-20/h5-6H,7-11H2,1-4H3,(H,18,19)
• InChIKey: PDCREJSPAOHGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-2-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4,5-dimethyl-2-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-3H-1,3-benzodiazole
• 别名: 2-(1,1-dimethyl-2-morpholin-4-ylethyl)-6,7-dimethyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.74126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2934078
• LogD (pH = 7.4): 3.1844635
• Log P: 3.418423
• 摩尔折射率: 85.77 cm^3
• 极化性: 34.342068 Å^3
• 极化表面积: 41.15 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: 3.2
• LOG S: -3.02
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3