methyl[(5-methylthiophen-2-yl)methyl]({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amine

• ChemBase编号: 622734
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: s1c(ccc1C)CN(Cc1c(OCCN2CCOCC2)cccc1)C
• Canonical SMILES: Cc1ccc(s1)CN(Cc1ccccc1OCCN1CCOCC1)C
• InChI: InChI=1S/C20H28N2O2S/c1-17-7-8-19(25-17)16-21(2)15-18-5-3-4-6-20(18)24-14-11-22-9-12-23-13-10-22/h3-8H,9-16H2,1-2H3
• InChIKey: PBLJYYXUJJHMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methylthiophen-2-yl)methyl]({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amine
• IUPAC传统名: methyl[(5-methylthiophen-2-yl)methyl]({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amine
• 别名: N-methyl-1-(5-methyl-2-thienyl)-N-[2-(2-morpholin-4-ylethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24827546
• LogD (pH = 7.4): 3.0416813
• Log P: 3.8403306
• 摩尔折射率: 104.7163 cm^3
• 极化性: 40.59622 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: 3.25
• LOG S: -3.6
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8