methyl 2-[N-methyl-1-(4-{[(3-methylthiophen-2-yl)methyl]amino}phenyl)formamido]acetate

• ChemBase编号: 346237
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: C(=O)(N(CC(=O)OC)C)c1ccc(NCc2c(ccs2)C)cc1
• Canonical SMILES: COC(=O)CN(C(=O)c1ccc(cc1)NCc1sccc1C)C
• InChI: InChI=1S/C17H20N2O3S/c1-12-8-9-23-15(12)10-18-14-6-4-13(5-7-14)17(21)19(2)11-16(20)22-3/h4-9,18H,10-11H2,1-3H3
• InChIKey: GYQMMQFCBHPOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[N-methyl-1-(4-{[(3-methylthiophen-2-yl)methyl]amino}phenyl)formamido]acetate
• IUPAC传统名: methyl 2-[N-methyl-1-(4-{[(3-methylthiophen-2-yl)methyl]amino}phenyl)formamido]acetate
• 别名: methyl [methyl(4-{[(3-methyl-2-thienyl)methyl]amino}benzoyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 18.819803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.518244
• LogD (pH = 7.4): 2.5186644
• Log P: 2.5186696
• 摩尔折射率: 92.521 cm^3
• 极化性: 34.30041 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.78
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7