methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]{[5-(oxan-2-yl)furan-2-yl]methyl}amine

• ChemBase编号: 743545
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(oc(cc1)CN(Cc1cc2c(CN(C2)C)cc1)C)C1OCCCC1
• Canonical SMILES: CN(Cc1ccc(o1)C1CCCCO1)Cc1ccc2c(c1)CN(C2)C
• InChI: InChI=1S/C21H28N2O2/c1-22(12-16-6-7-17-13-23(2)14-18(17)11-16)15-19-8-9-21(25-19)20-5-3-4-10-24-20/h6-9,11,20H,3-5,10,12-15H2,1-2H3
• InChIKey: GFWYFHQUZADSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]{[5-(oxan-2-yl)furan-2-yl]methyl}amine
• IUPAC传统名: methyl[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]{[5-(oxan-2-yl)furan-2-yl]methyl}amine
• 别名: N-methyl-1-(2-methyl-2,3-dihydro-1H-isoindol-5-yl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9761671
• LogD (pH = 7.4): 2.2048144
• Log P: 3.0978975
• 摩尔折射率: 101.9583 cm^3
• 极化性: 39.320744 Å^3
• 极化表面积: 28.85 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.06
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 5