N-[(2,3-dimethoxyphenyl)methyl]-N-methylthian-4-amine

• ChemBase编号: 695215
• 分子式: C15H23NO2S
• 平均质量: 281.41362
• 单一同位素质量: 281.14494998
• SMILES: c1(c(c(OC)ccc1)OC)CN(C1CCSCC1)C
• Canonical SMILES: COc1c(cccc1OC)CN(C1CCSCC1)C
• InChI: InChI=1S/C15H23NO2S/c1-16(13-7-9-19-10-8-13)11-12-5-4-6-14(17-2)15(12)18-3/h4-6,13H,7-11H2,1-3H3
• InChIKey: LSRUUMLYSMXRKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-N-methylthian-4-amine
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-N-methylthian-4-amine
• 别名: (2,3-dimethoxybenzyl)methyl(tetrahydro-2H-thiopyran-4-yl)amine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5828641
• LogD (pH = 7.4): 1.1184026
• Log P: 2.4519603
• 摩尔折射率: 81.9802 cm^3
• 极化性: 32.113342 Å^3
• 极化表面积: 21.7 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.64
• 极化表面积: 21.7 Å^2