N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 338821
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NC1c2nc(sc2CCC1)C
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C19H21N5O2S/c1-12-22-24(14-7-4-3-5-8-14)19(26)23(12)11-17(25)21-15-9-6-10-16-18(15)20-13(2)27-16/h3-5,7-8,15H,6,9-11H2,1-2H3,(H,21,25)
• InChIKey: HERCORXFCVZRSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide
• IUPAC传统名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)acetamide
• 别名: 2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.790967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2987032
• LogD (pH = 7.4): 2.3013575
• Log P: 2.301393
• 摩尔折射率: 101.4746 cm^3
• 极化性: 38.80048 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.58
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4