N,N-dimethyl-3-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 626334
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: C(=O)(N(C(c1nccs1)C)C)Nc1c(CCC(=O)N(C)C)cccc1
• Canonical SMILES: O=C(N(C(c1nccs1)C)C)Nc1ccccc1CCC(=O)N(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-13(17-19-11-12-25-17)22(4)18(24)20-15-8-6-5-7-14(15)9-10-16(23)21(2)3/h5-8,11-13H,9-10H2,1-4H3,(H,20,24)
• InChIKey: BIVQYWCZDOHVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N,N-dimethyl-3-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]carbamoyl}amino)phenyl]propanamide
• 别名: N,N-dimethyl-3-{2-[({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.094578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0725188
• LogD (pH = 7.4): 2.0726829
• Log P: 2.072686
• 摩尔折射率: 100.5572 cm^3
• 极化性: 37.828876 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.2
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6