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

• ChemBase编号: 369169
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n1c(c(sc1C)CNC(=O)COc1cc(NC(=O)CC)ccc1)CC
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCc1sc(nc1CC)C
• InChI: InChI=1S/C18H23N3O3S/c1-4-15-16(25-12(3)20-15)10-19-18(23)11-24-14-8-6-7-13(9-14)21-17(22)5-2/h6-9H,4-5,10-11H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: RLYLNIXKPYJWNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.084791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.117847
• LogD (pH = 7.4): 2.1191955
• Log P: 2.1192136
• 摩尔折射率: 98.0788 cm^3
• 极化性: 37.221653 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.74
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8