N-[4-methoxy-3-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 464218
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(c(nns1)C)CN(C(=O)Nc1cc(NC(=O)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(Cc1snnc1C)C)NC(=O)C
• InChI: InChI=1S/C15H19N5O3S/c1-9-14(24-19-18-9)8-20(3)15(22)17-12-7-11(16-10(2)21)5-6-13(12)23-4/h5-7H,8H2,1-4H3,(H,16,21)(H,17,22)
• InChIKey: XECUKUISUOOWHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.716829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98182106
• LogD (pH = 7.4): 0.9818023
• Log P: 0.9818222
• 摩尔折射率: 94.0035 cm^3
• 极化性: 33.972095 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.75
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5