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

• ChemBase编号: 819814
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: n1c([nH]nc1)SCCNC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)NCCSc1ncn[nH]1
• InChI: InChI=1S/C14H18N4O2S/c1-19-12-4-2-3-10-7-11(8-20-13(10)12)15-5-6-21-14-16-9-17-18-14/h2-4,9,11,15H,5-8H2,1H3,(H,16,17,18)
• InChIKey: WPWKIKLCOURZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: 8-methoxy-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (8-methoxy-3,4-dihydro-2H-chromen-3-yl)[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amine

理论计算性质

JChem

• Acid pKa: 7.218752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.048958
• LogD (pH = 7.4): 0.1947905
• Log P: 0.3393429
• 摩尔折射率: 84.0745 cm^3
• 极化性: 32.05573 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -2.42
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 5