2-chloro-4-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)phenol

• ChemBase编号: 611098
• 分子式: C16H21ClN2OS
• 平均质量: 324.86874
• 单一同位素质量: 324.10631198
• SMILES: c1(cscc1)CN(Cc1cc(c(cc1)O)Cl)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cscc1)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C16H21ClN2OS/c1-18(2)6-7-19(11-14-5-8-21-12-14)10-13-3-4-16(20)15(17)9-13/h3-5,8-9,12,20H,6-7,10-11H2,1-2H3
• InChIKey: CNOMGRYDFHCPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)phenol
• IUPAC传统名: 2-chloro-4-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)phenol
• 别名: 2-chloro-4-{[[2-(dimethylamino)ethyl](3-thienylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.8968077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5327004
• LogD (pH = 7.4): 2.1090236
• Log P: 2.5034437
• 摩尔折射率: 91.1239 cm^3
• 极化性: 35.153484 Å^3
• 极化表面积: 26.71 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: 3.81
• LOG S: -3.23
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7