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

• ChemBase编号: 752385
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: n1(c(nnc1)SCCNC(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCSc1nncn1C
• InChI: InChI=1S/C15H18N4O2S/c1-19-10-17-18-15(19)22-7-6-16-14(20)12-8-11-4-2-3-5-13(11)21-9-12/h2-5,10,12H,6-9H2,1H3,(H,16,20)
• InChIKey: LLQQITZNYAERQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.0945392
• LogD (pH = 7.4): 1.0946724
• Log P: 1.0946741
• 摩尔折射率: 87.8287 cm^3
• 极化性: 32.916885 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.064196
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 1.45
• LOG S: -2.76
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4