2-[(furan-2-ylmethyl)({[4-methoxy-3-(methoxymethyl)phenyl]methyl})amino]butan-1-ol

• ChemBase编号: 338553
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: N(Cc1occc1)(Cc1cc(c(cc1)OC)COC)C(CO)CC
• Canonical SMILES: COCc1cc(ccc1OC)CN(C(CO)CC)Cc1ccco1
• InChI: InChI=1S/C19H27NO4/c1-4-17(13-21)20(12-18-6-5-9-24-18)11-15-7-8-19(23-3)16(10-15)14-22-2/h5-10,17,21H,4,11-14H2,1-3H3
• InChIKey: BEYPXMGFPZYXFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(furan-2-ylmethyl)({[4-methoxy-3-(methoxymethyl)phenyl]methyl})amino]butan-1-ol
• IUPAC传统名: 2-[(furan-2-ylmethyl)({[4-methoxy-3-(methoxymethyl)phenyl]methyl})amino]butan-1-ol
• 别名: 2-{(2-furylmethyl)[4-methoxy-3-(methoxymethyl)benzyl]amino}butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.01104797
• LogD (pH = 7.4): 1.7625096
• Log P: 2.6664631
• 摩尔折射率: 94.8696 cm^3
• 极化性: 36.861584 Å^3
• 极化表面积: 55.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.09
• 极化表面积: 55.07 Å^2
• 可自由旋转的化学键: 10