(2,3-dihydro-1-benzofuran-5-ylmethyl)(ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 856165
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1(nccc1)CCN(Cc1cc2c(OCC2)cc1)CC
• Canonical SMILES: CCN(Cc1ccc2c(c1)CCO2)CCn1cccn1
• InChI: InChI=1S/C16H21N3O/c1-2-18(9-10-19-8-3-7-17-19)13-14-4-5-16-15(12-14)6-11-20-16/h3-5,7-8,12H,2,6,9-11,13H2,1H3
• InChIKey: OSGXXVSTJBSOQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-5-ylmethyl)(ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-5-ylmethyl)(ethyl)[2-(pyrazol-1-yl)ethyl]amine
• 别名: (2,3-dihydro-1-benzofuran-5-ylmethyl)ethyl[2-(1H-pyrazol-1-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.63383955
• LogD (pH = 7.4): 1.0750338
• Log P: 2.3832488
• 摩尔折射率: 92.1145 cm^3
• 极化性: 30.93578 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.71
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6