methyl(thiophen-3-ylmethyl)[(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase编号: 509936
• 分子式: C16H21NO3S
• 平均质量: 307.40784
• 单一同位素质量: 307.12421454
• SMILES: c1(c(c(CN(Cc2cscc2)C)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN(Cc1cscc1)C
• InChI: InChI=1S/C16H21NO3S/c1-17(9-12-7-8-21-11-12)10-13-5-6-14(18-2)16(20-4)15(13)19-3/h5-8,11H,9-10H2,1-4H3
• InChIKey: QOFDLZJVOGJGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(thiophen-3-ylmethyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: methyl(thiophen-3-ylmethyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: N-methyl-1-(3-thienyl)-N-(2,3,4-trimethoxybenzyl)methanamine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.0558442
• LogD (pH = 7.4): 2.6477175
• Log P: 2.946544
• 摩尔折射率: 85.7087 cm^3
• 极化性: 33.174057 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.69
• LOG S: -1.57
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4