2-chloro-6-methoxy-4-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)phenol

• ChemBase编号: 327130
• 分子式: C20H21ClN2O2S
• 平均质量: 388.91094
• 单一同位素质量: 388.1012266
• SMILES: c1(c(ccs1)C)CN(Cc1cc(c(c(c1)OC)O)Cl)Cc1ncccc1
• Canonical SMILES: COc1cc(CN(Cc2sccc2C)Cc2ccccn2)cc(c1O)Cl
• InChI: InChI=1S/C20H21ClN2O2S/c1-14-6-8-26-19(14)13-23(12-16-5-3-4-7-22-16)11-15-9-17(21)20(24)18(10-15)25-2/h3-10,24H,11-13H2,1-2H3
• InChIKey: CKKPQIZVVLTKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)phenol
• 别名: 2-chloro-6-methoxy-4-{[[(3-methyl-2-thienyl)methyl](pyridin-2-ylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.489633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4166348
• LogD (pH = 7.4): 4.650326
• Log P: 4.6417546
• 摩尔折射率: 106.3268 cm^3
• 极化性: 41.08444 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -2.97
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7