4-({methyl[1-(methylcarbamoyl)propan-2-yl]amino}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide

• ChemBase编号: 740903
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(ncns1)NC(=O)c1ccc(CN(C(CC(=O)NC)C)C)cc1
• Canonical SMILES: CNC(=O)CC(N(Cc1ccc(cc1)C(=O)Nc1ncns1)C)C
• InChI: InChI=1S/C16H21N5O2S/c1-11(8-14(22)17-2)21(3)9-12-4-6-13(7-5-12)15(23)20-16-18-10-19-24-16/h4-7,10-11H,8-9H2,1-3H3,(H,17,22)(H,18,19,20,23)
• InChIKey: UHQYMGCYWWUHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[1-(methylcarbamoyl)propan-2-yl]amino}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide
• IUPAC传统名: 4-({methyl[1-(methylcarbamoyl)propan-2-yl]amino}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide
• 别名: 4-({methyl[1-methyl-3-(methylamino)-3-oxopropyl]amino}methyl)-N-1,2,4-thiadiazol-5-ylbenzamide

理论计算性质

JChem

• Acid pKa: 10.486837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5377773
• LogD (pH = 7.4): 0.10654675
• Log P: 1.4428097
• 摩尔折射率: 96.5509 cm^3
• 极化性: 35.53223 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.42
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7