methyl N-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]methyl}carbamate

• ChemBase编号: 691164
• 分子式: C13H15N3O3S2
• 平均质量: 325.4065
• 单一同位素质量: 325.05548336
• SMILES: n1c(scc1CN(C(=O)CNC(=O)OC)C)c1sccc1
• Canonical SMILES: COC(=O)NCC(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C13H15N3O3S2/c1-16(11(17)6-14-13(18)19-2)7-9-8-21-12(15-9)10-4-3-5-20-10/h3-5,8H,6-7H2,1-2H3,(H,14,18)
• InChIKey: LOGMOKZLHIOFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]methyl}carbamate
• IUPAC传统名: methyl N-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]methyl}carbamate
• 别名: methyl [2-(methyl{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}amino)-2-oxoethyl]carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.058984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1977017
• LogD (pH = 7.4): 1.1977266
• Log P: 1.1977278
• 摩尔折射率: 89.9767 cm^3
• 极化性: 31.316326 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.9
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6