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

• ChemBase编号: 390580
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(CC(CN(Cc2cc3c(OCC3)cc2)CC)CC1)C
• Canonical SMILES: CCN(Cc1ccc2c(c1)CCO2)CC1CCN(C1)C
• InChI: InChI=1S/C17H26N2O/c1-3-19(13-15-6-8-18(2)11-15)12-14-4-5-17-16(10-14)7-9-20-17/h4-5,10,15H,3,6-9,11-13H2,1-2H3
• InChIKey: ABIUMVGXFXIFEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3326294
• LogD (pH = 7.4): -0.7998853
• Log P: 2.2380626
• 摩尔折射率: 84.6914 cm^3
• 极化性: 32.798347 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 2.51
• LOG S: -2.33
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5