4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 776794
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: C(=O)(N1CCN(Cc2nc(sc2)C)CC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-19-15(11-26-12)10-22-4-6-23(7-5-22)18(25)20-14-2-3-16-13(8-14)9-17(24)21-16/h2-3,8,11H,4-7,9-10H2,1H3,(H,20,25)(H,21,24)
• InChIKey: VTJAQDPKMPKCKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxamide
• 别名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.97172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.630616
• LogD (pH = 7.4): 0.85473114
• Log P: 0.8584893
• 摩尔折射率: 102.7076 cm^3
• 极化性: 37.82301 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -3.0
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 3