[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl){[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 592358
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c([nH]1)cc(c(c2)C)C)C)c1cscc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccsc1)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H22N4OS/c1-12-7-16-17(8-13(12)2)22-19(21-16)10-24(4)9-18-14(3)25-20(23-18)15-5-6-26-11-15/h5-8,11H,9-10H2,1-4H3,(H,21,22)
• InChIKey: MBCIWCRLOBMOOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl){[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl){[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: 1-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methyl-N-{[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 11.960404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3449802
• LogD (pH = 7.4): 4.0322824
• Log P: 4.0535197
• 摩尔折射率: 115.0775 cm^3
• 极化性: 41.506256 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.93
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5