2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 734652
• 分子式: C18H22N2O3S2
• 平均质量: 378.50888
• 单一同位素质量: 378.10718457
• SMILES: n1c(scc1CC(=O)NCC1Cc2c(OC1)cc(cc2)OC)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C18H22N2O3S2/c1-3-24-18-20-14(11-25-18)7-17(21)19-9-12-6-13-4-5-15(22-2)8-16(13)23-10-12/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3,(H,19,21)
• InChIKey: HTDJLNUHHQSYPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.850326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.268639
• LogD (pH = 7.4): 3.268656
• Log P: 3.2686563
• 摩尔折射率: 100.8861 cm^3
• 极化性: 39.200954 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.33
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7