methyl 3-methyl-4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}amino)benzoate

• ChemBase编号: 483317
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: C(=O)(N1CCN(Cc2nc(sc2)C)CC1)Nc1c(cc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C19H24N4O3S/c1-13-10-15(18(24)26-3)4-5-17(13)21-19(25)23-8-6-22(7-9-23)11-16-12-27-14(2)20-16/h4-5,10,12H,6-9,11H2,1-3H3,(H,21,25)
• InChIKey: BJRMQJARWGPZCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methyl-4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}amino)benzoate
• IUPAC传统名: methyl 3-methyl-4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonylamino}benzoate
• 别名: methyl 3-methyl-4-[({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.745111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0545254
• LogD (pH = 7.4): 2.2729464
• Log P: 2.2765832
• 摩尔折射率: 106.2472 cm^3
• 极化性: 39.859318 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.26
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5