methyl[(5-methylfuran-2-yl)methyl][(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase编号: 374870
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: c1(c(c(CN(Cc2oc(cc2)C)C)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C17H23NO4/c1-12-6-8-14(22-12)11-18(2)10-13-7-9-15(19-3)17(21-5)16(13)20-4/h6-9H,10-11H2,1-5H3
• InChIKey: PIVMBJOUQSNJQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methylfuran-2-yl)methyl][(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: methyl[(5-methylfuran-2-yl)methyl][(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: N-methyl-1-(5-methyl-2-furyl)-N-(2,3,4-trimethoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7599749
• LogD (pH = 7.4): 2.227544
• Log P: 2.4259098
• 摩尔折射率: 86.1435 cm^3
• 极化性: 33.154995 Å^3
• 极化表面积: 44.07 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: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -1.81
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 4