2-chloro-4-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenol

• ChemBase编号: 746383
• 分子式: C16H20ClNO2S
• 平均质量: 325.8535
• 单一同位素质量: 325.09032757
• SMILES: c1(c(ccs1)C)CN(Cc1cc(c(cc1)O)Cl)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H20ClNO2S/c1-12-5-8-21-16(12)11-18(6-7-20-2)10-13-3-4-15(19)14(17)9-13/h3-5,8-9,19H,6-7,10-11H2,1-2H3
• InChIKey: WGBGIWVQPHGXIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenol
• IUPAC传统名: 2-chloro-4-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenol
• 别名: 2-chloro-4-({(2-methoxyethyl)[(3-methyl-2-thienyl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.7402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6285084
• LogD (pH = 7.4): 3.2860835
• Log P: 3.5302825
• 摩尔折射率: 88.9736 cm^3
• 极化性: 34.248466 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.32
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7