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

• ChemBase编号: 721655
• 分子式: C15H20ClN3O
• 平均质量: 293.7918
• 单一同位素质量: 293.12948996
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCN(CC1COCC1)C
• Canonical SMILES: CN(CC1COCC1)CCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C15H20ClN3O/c1-19(9-11-5-7-20-10-11)6-4-15-17-13-3-2-12(16)8-14(13)18-15/h2-3,8,11H,4-7,9-10H2,1H3,(H,17,18)
• InChIKey: RWAMNZWMNMGGQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.335402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.361308
• LogD (pH = 7.4): 0.26158732
• Log P: 2.1338995
• 摩尔折射率: 80.9361 cm^3
• 极化性: 32.651764 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: 2.15
• LOG S: -2.17
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5