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

• ChemBase编号: 521526
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(c(nc(s1)C)CC)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)c1sc(nc1CC)C)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C19H24N4O2S/c1-5-14-18(26-12(3)20-14)19(24)23(6-2)10-9-17-21-15-8-7-13(25-4)11-16(15)22-17/h7-8,11H,5-6,9-10H2,1-4H3,(H,21,22)
• InChIKey: ZUTZNDVPGQERTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.138741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0806112
• LogD (pH = 7.4): 2.5266545
• Log P: 2.5374885
• 摩尔折射率: 102.3427 cm^3
• 极化性: 40.104084 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: 2.85
• LOG S: -4.34
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7