[(6-chloropyridin-3-yl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 649359
• 分子式: C14H17ClN2OS
• 平均质量: 296.81558
• 单一同位素质量: 296.07501185
• SMILES: n1c(Cl)ccc(CN(Cc2sccc2)CCOC)c1
• Canonical SMILES: COCCN(Cc1cccs1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C14H17ClN2OS/c1-18-7-6-17(11-13-3-2-8-19-13)10-12-4-5-14(15)16-9-12/h2-5,8-9H,6-7,10-11H2,1H3
• InChIKey: MKNIKKRSBJUDGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloropyridin-3-yl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(6-chloropyridin-3-yl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine
• 别名: N-[(6-chloropyridin-3-yl)methyl]-2-methoxy-N-(2-thienylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9299109
• LogD (pH = 7.4): 2.6353385
• Log P: 3.111571
• 摩尔折射率: 80.8559 cm^3
• 极化性: 31.032034 Å^3
• 极化表面积: 25.36 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: 0
• Log P: 2.74
• LOG S: -2.7
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7