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

• ChemBase编号: 573739
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN(C1CCSCC1)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN(C1CCSCC1)C
• InChI: InChI=1S/C17H23N3OS/c1-19(14-7-11-22-12-8-14)13-17-18-9-10-20(17)15-3-5-16(21-2)6-4-15/h3-6,9-10,14H,7-8,11-13H2,1-2H3
• InChIKey: XHKULDTZTOSKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-N-methylthian-4-amine
• IUPAC传统名: N-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-N-methylthian-4-amine
• 别名: N-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-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): 0.1392745
• LogD (pH = 7.4): 1.8411446
• Log P: 2.4459624
• 摩尔折射率: 102.7924 cm^3
• 极化性: 36.691185 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.26
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5