methyl 2-[methyl({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)amino]acetate

• ChemBase编号: 782298
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: N(c1nccs1)C(=O)c1cc(CN(CC(=O)OC)C)ccc1
• Canonical SMILES: COC(=O)CN(Cc1cccc(c1)C(=O)Nc1nccs1)C
• InChI: InChI=1S/C15H17N3O3S/c1-18(10-13(19)21-2)9-11-4-3-5-12(8-11)14(20)17-15-16-6-7-22-15/h3-8H,9-10H2,1-2H3,(H,16,17,20)
• InChIKey: OVPPHWPGNMZXGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[methyl({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)amino]acetate
• IUPAC传统名: methyl 2-[methyl({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)amino]acetate
• 别名: methyl (methyl{3-[(1,3-thiazol-2-ylamino)carbonyl]benzyl}amino)acetate

理论计算性质

JChem

• Acid pKa: 12.153309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5500636
• LogD (pH = 7.4): 1.9645022
• Log P: 1.9734476
• 摩尔折射率: 85.6696 cm^3
• 极化性: 32.258984 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.05
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7