N-[5-({[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]propanamide

• ChemBase编号: 821327
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1c(c(sc1C)CNC(=O)Nc1cc(NC(=O)CC)c(cc1)OC)CC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)NCc1sc(nc1CC)C
• InChI: InChI=1S/C18H24N4O3S/c1-5-13-16(26-11(3)20-13)10-19-18(24)21-12-7-8-15(25-4)14(9-12)22-17(23)6-2/h7-9H,5-6,10H2,1-4H3,(H,22,23)(H2,19,21,24)
• InChIKey: AZDRGRVSXNPKQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.317612
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3509724
• LogD (pH = 7.4): 2.3523154
• Log P: 2.3523378
• 摩尔折射率: 103.7117 cm^3
• 极化性: 38.361103 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: 2.33
• LOG S: -3.94
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 7