{[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine

• ChemBase编号: 759381
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)COC)C)CCC1)C
• Canonical SMILES: COCc1cc(ccc1OC)CN(CC1CCCN1C)C
• InChI: InChI=1S/C17H28N2O2/c1-18(12-16-6-5-9-19(16)2)11-14-7-8-17(21-4)15(10-14)13-20-3/h7-8,10,16H,5-6,9,11-13H2,1-4H3
• InChIKey: LBKVHYUASVKURQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• IUPAC传统名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• 别名: 1-[4-methoxy-3-(methoxymethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6203597
• LogD (pH = 7.4): -0.12484581
• Log P: 2.1169572
• 摩尔折射率: 87.8613 cm^3
• 极化性: 34.27758 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.14
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7