N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 664556
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: n1c(scc1CCNC(=O)C1Cc2c(OC1)cccc2)CC
• Canonical SMILES: CCc1scc(n1)CCNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C17H20N2O2S/c1-2-16-19-14(11-22-16)7-8-18-17(20)13-9-12-5-3-4-6-15(12)21-10-13/h3-6,11,13H,2,7-10H2,1H3,(H,18,20)
• InChIKey: UYKARFACPUXNMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6192465
• LogD (pH = 7.4): 2.620749
• Log P: 2.6207683
• 摩尔折射率: 86.3024 cm^3
• 极化性: 33.508404 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.66
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5