N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 484098
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: n1c([nH]nc1)SCCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCSc1ncn[nH]1
• InChI: InChI=1S/C14H16N4O2S/c19-13(15-5-6-21-14-16-9-17-18-14)11-7-10-3-1-2-4-12(10)20-8-11/h1-4,9,11H,5-8H2,(H,15,19)(H,16,17,18)
• InChIKey: SOIMVPUBKSCRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.407513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5623615
• LogD (pH = 7.4): 1.2806065
• Log P: 1.567584
• 摩尔折射率: 82.6225 cm^3
• 极化性: 31.14903 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.55
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5