(2-methoxyethyl)(pyridin-4-ylmethyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 536219
• 分子式: C14H18N2OS
• 平均质量: 262.37052
• 单一同位素质量: 262.11398421
• SMILES: s1c(ccc1)CN(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(Cc1cccs1)Cc1ccncc1
• InChI: InChI=1S/C14H18N2OS/c1-17-9-8-16(12-14-3-2-10-18-14)11-13-4-6-15-7-5-13/h2-7,10H,8-9,11-12H2,1H3
• InChIKey: JBDPTVBHIOYLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(pyridin-4-ylmethyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)(pyridin-4-ylmethyl)(thiophen-2-ylmethyl)amine
• 别名: (2-methoxyethyl)(pyridin-4-ylmethyl)(2-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.089115486
• LogD (pH = 7.4): 1.6629524
• Log P: 2.2873492
• 摩尔折射率: 74.9898 cm^3
• 极化性: 29.093344 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: 1.95
• LOG S: -0.47
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7