N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}-1,2,3-thiadiazole-4-carboxamide

• ChemBase编号: 651963
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: c1(C(=O)Nc2c(C(=O)Nc3c(cccc3C)C)cccc2)nnsc1
• Canonical SMILES: O=C(c1ccccc1NC(=O)c1csnn1)Nc1c(C)cccc1C
• InChI: InChI=1S/C18H16N4O2S/c1-11-6-5-7-12(2)16(11)20-17(23)13-8-3-4-9-14(13)19-18(24)15-10-25-22-21-15/h3-10H,1-2H3,(H,19,24)(H,20,23)
• InChIKey: WEDXRWWLMYFGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}-1,2,3-thiadiazole-4-carboxamide
• 别名: N-(2-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.487988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1584034
• LogD (pH = 7.4): 4.155091
• Log P: 4.1584463
• 摩尔折射率: 101.1334 cm^3
• 极化性: 36.04642 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 1.66
• LOG S: -3.19
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4