N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 620552
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: n1c(scc1CC)CCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCc1csc(n1)CCNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C18H22N2O3S/c1-3-14-11-24-16(20-14)7-8-19-18(21)13-9-12-5-4-6-15(22-2)17(12)23-10-13/h4-6,11,13H,3,7-10H2,1-2H3,(H,19,21)
• InChIKey: KAYKKZZXUVEYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.073751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4628518
• LogD (pH = 7.4): 2.463094
• Log P: 2.463097
• 摩尔折射率: 92.7656 cm^3
• 极化性: 36.04215 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.24
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6