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

• ChemBase编号: 429531
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c1(nc2c(n1C)cccc2)CN(CC1COCC1)C
• Canonical SMILES: CN(Cc1nc2c(n1C)cccc2)CC1COCC1
• InChI: InChI=1S/C15H21N3O/c1-17(9-12-7-8-19-11-12)10-15-16-13-5-3-4-6-14(13)18(15)2/h3-6,12H,7-11H2,1-2H3
• InChIKey: FECRTOGUURFZDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0166382
• LogD (pH = 7.4): 0.75146824
• Log P: 1.5165182
• 摩尔折射率: 76.3286 cm^3
• 极化性: 30.810276 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 1.97
• LOG S: -1.77
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4