[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 817375
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CN(CC1CCOCC1)C
• Canonical SMILES: CN(Cc1[nH]c2c(n1)cc(c(c2)C)C)CC1CCOCC1
• InChI: InChI=1S/C17H25N3O/c1-12-8-15-16(9-13(12)2)19-17(18-15)11-20(3)10-14-4-6-21-7-5-14/h8-9,14H,4-7,10-11H2,1-3H3,(H,18,19)
• InChIKey: NMEYIRUXCMDFEE-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)(oxan-4-ylmethyl)amine
• IUPAC传统名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)(oxan-4-ylmethyl)amine
• 别名: 1-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• LogD (pH = 5.5): 0.0060433797
• LogD (pH = 7.4): 1.7641225
• Log P: 2.7226968
• 摩尔折射率: 86.2141 cm^3
• 极化性: 34.422085 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
• Acid pKa: 11.960785
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.6
• LOG S: -2.86
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1