N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 382115
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nc(sc1)CCC)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• InChI: InChI=1S/C18H22N4O2S/c1-4-5-17-21-15(11-25-17)18(23)22(2)9-8-16-19-13-7-6-12(24-3)10-14(13)20-16/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,20)
• InChIKey: WHLUKHJXOOLDLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.138744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.290485
• LogD (pH = 7.4): 2.7364569
• Log P: 2.74729
• 摩尔折射率: 97.4475 cm^3
• 极化性: 38.34346 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.85
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7