[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)(oxolan-3-ylmethyl)amine

• ChemBase编号: 504789
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CN(CC1COCC1)C
• Canonical SMILES: CN(Cc1[nH]c2c(n1)cc(c(c2)C)C)CC1CCOC1
• InChI: InChI=1S/C16H23N3O/c1-11-6-14-15(7-12(11)2)18-16(17-14)9-19(3)8-13-4-5-20-10-13/h6-7,13H,4-5,8-10H2,1-3H3,(H,17,18)
• InChIKey: TVXOFQDCHTYPRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.960742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17465082
• LogD (pH = 7.4): 1.5794446
• Log P: 2.319685
• 摩尔折射率: 81.5143 cm^3
• 极化性: 32.57602 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.21
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4