N-[4-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 859563
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: n1c([nH]nc1)SCCNC(=O)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H19N5O3S/c1-2-13(21)19-11-3-5-12(6-4-11)23-9-14(22)16-7-8-24-15-17-10-18-20-15/h3-6,10H,2,7-9H2,1H3,(H,16,22)(H,19,21)(H,17,18,20)
• InChIKey: GQHQVPIYRGAVMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[4-(2-oxo-2-{[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}ethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 7.4075127
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1154819
• LogD (pH = 7.4): 0.8337268
• Log P: 1.1207044
• 摩尔折射率: 94.2005 cm^3
• 极化性: 34.952736 Å^3
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.41
• LOG S: -2.95
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 9