N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 723413
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: n1c([nH]nc1C)SCCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H18N4O2S/c1-10-17-15(19-18-10)22-7-6-16-14(20)12-8-11-4-2-3-5-13(11)21-9-12/h2-5,12H,6-9H2,1H3,(H,16,20)(H,17,18,19)
• InChIKey: KGTBHYLKOQRINX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.357574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1367764
• LogD (pH = 7.4): 2.0932953
• Log P: 2.1373765
• 摩尔折射率: 87.2469 cm^3
• 极化性: 32.906868 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: 1.58
• LOG S: -2.87
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5