[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 597793
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H26N4O/c1-15-8-9-19-21(16(15)2)24-20(23-19)14-25(13-18-7-5-11-26-18)12-17-6-3-4-10-22-17/h3-4,6,8-10,18H,5,7,11-14H2,1-2H3,(H,23,24)
• InChIKey: NTVUJCCNZFNDOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.073997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6325889
• LogD (pH = 7.4): 3.28834
• Log P: 3.3077717
• 摩尔折射率: 103.1088 cm^3
• 极化性: 41.276463 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -2.23
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6