methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl](oxolan-3-ylmethyl)amine

• ChemBase编号: 355372
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(CC1COCC1)C
• Canonical SMILES: CN(CC1COCC1)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C16H23N3O/c1-12-4-3-5-14-16(12)18-15(17-14)6-8-19(2)10-13-7-9-20-11-13/h3-5,13H,6-11H2,1-2H3,(H,17,18)
• InChIKey: NAICIJVBIKUJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl](oxolan-3-ylmethyl)amine
• IUPAC传统名: methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl](oxolan-3-ylmethyl)amine
• 别名: N-methyl-2-(4-methyl-1H-benzimidazol-2-yl)-N-(tetrahydrofuran-3-ylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.918488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6896322
• LogD (pH = 7.4): 0.14172313
• Log P: 2.0432763
• 摩尔折射率: 81.1725 cm^3
• 极化性: 32.578724 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -1.99
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5