N-[5-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]carbamoyl}amino)-2-methoxyphenyl]propanamide

• ChemBase编号: 638066
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1c(sc(c1C)C)CCNC(=O)Nc1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-5-16(23)22-14-10-13(6-7-15(14)25-4)21-18(24)19-9-8-17-20-11(2)12(3)26-17/h6-7,10H,5,8-9H2,1-4H3,(H,22,23)(H2,19,21,24)
• InChIKey: JDFLJYFDYREIHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]carbamoyl}amino)-2-methoxyphenyl]propanamide
• IUPAC传统名: N-[5-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]carbamoyl}amino)-2-methoxyphenyl]propanamide
• 别名: N-{5-[({[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]amino}carbonyl)amino]-2-methoxyphenyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.318729
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3511684
• LogD (pH = 7.4): 2.352318
• Log P: 2.3523378
• 摩尔折射率: 103.9427 cm^3
• 极化性: 38.363113 Å^3
• 极化表面积: 92.35 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: 3
• Log P: 2.79
• LOG S: -4.33
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 7