5-({2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 700993
• 分子式: C15H16ClN5O2S
• 平均质量: 365.83784
• 单一同位素质量: 365.07132346
• SMILES: c1(c(nc(s1)N(C)C)Cl)c1n(Cc2oc(C(=O)NC)cc2)ccn1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1ccnc1c1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C15H16ClN5O2S/c1-17-14(22)10-5-4-9(23-10)8-21-7-6-18-13(21)11-12(16)19-15(24-11)20(2)3/h4-7H,8H2,1-3H3,(H,17,22)
• InChIKey: YPCWZIMOBDAAMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-({2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]imidazol-1-yl}methyl)-N-methylfuran-2-carboxamide
• 别名: 5-({2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.143433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0179574
• LogD (pH = 7.4): 2.152193
• Log P: 2.154274
• 摩尔折射率: 104.6277 cm^3
• 极化性: 34.99204 Å^3
• 极化表面积: 76.19 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: -0.33
• LOG S: -2.9
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5