[(4-methoxy-2-methylphenyl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine

• ChemBase编号: 669013
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: N1(CC(CN(Cc2c(cc(cc2)OC)C)C)CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1ccc(cc1C)OC)C
• InChI: InChI=1S/C18H30N2O2/c1-15-11-18(22-4)6-5-17(15)14-19(2)12-16-7-8-20(13-16)9-10-21-3/h5-6,11,16H,7-10,12-14H2,1-4H3
• InChIKey: OQEISAFSXJNNPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-2-methylphenyl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• IUPAC传统名: [(4-methoxy-2-methylphenyl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• 别名: 1-[1-(2-methoxyethyl)pyrrolidin-3-yl]-N-(4-methoxy-2-methylbenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2040231
• LogD (pH = 7.4): -0.5973475
• Log P: 2.3078122
• 摩尔折射率: 92.7179 cm^3
• 极化性: 36.050327 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.59
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8