N,N-dimethyl-3-{4-[({[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}carbamoyl)amino]phenyl}propanamide

• ChemBase编号: 549722
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(c(snn1)CNC(=O)Nc1ccc(CCC(=O)N(C)C)cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)CCC(=O)N(C)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C18H25N5O2S/c1-12(2)17-15(26-22-21-17)11-19-18(25)20-14-8-5-13(6-9-14)7-10-16(24)23(3)4/h5-6,8-9,12H,7,10-11H2,1-4H3,(H2,19,20,25)
• InChIKey: IGVQHADNTOXBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{4-[({[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}carbamoyl)amino]phenyl}propanamide
• IUPAC传统名: 3-[4-({[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• 别名: 3-{4-[({[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.536325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6443548
• LogD (pH = 7.4): 2.6443553
• Log P: 2.6443555
• 摩尔折射率: 104.5062 cm^3
• 极化性: 38.758102 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 2.05
• LOG S: -3.69
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7