N-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-N-methylthian-4-amine

• ChemBase编号: 848112
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1cn(cc1)CCOc1ccc(CN(C2CCSCC2)C)cc1
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc(cc1)OCCn1ccnc1
• InChI: InChI=1S/C18H25N3OS/c1-20(17-6-12-23-13-7-17)14-16-2-4-18(5-3-16)22-11-10-21-9-8-19-15-21/h2-5,8-9,15,17H,6-7,10-14H2,1H3
• InChIKey: JPPSOVHJXKYYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-N-methylthian-4-amine
• IUPAC传统名: N-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-N-methylthian-4-amine
• 别名: N-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3913469
• LogD (pH = 7.4): 0.38180676
• Log P: 2.5165584
• 摩尔折射率: 97.4575 cm^3
• 极化性: 37.767075 Å^3
• 极化表面积: 30.29 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: 2.56
• LOG S: -2.79
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7