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

• ChemBase编号: 784520
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c([nH]c2c1ccc(c2)C)CN(CC1COCC1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)C)CC1COCC1
• InChI: InChI=1S/C15H21N3O/c1-11-3-4-13-14(7-11)17-15(16-13)9-18(2)8-12-5-6-19-10-12/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,16,17)
• InChIKey: RBFZOVRTHNHRMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6936035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.69122124
• LogD (pH = 7.4): 1.071101
• Log P: 1.8062636
• 摩尔折射率: 76.4731 cm^3
• 极化性: 30.811895 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: 1.91
• LOG S: -1.72
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4