7-methoxy-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 817085
• 分子式: C18H22N2O3S2
• 平均质量: 378.50888
• 单一同位素质量: 378.10718457
• SMILES: n1c(scc1CCNC(=O)C1Cc2c(OC1)cc(cc2)OC)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)C1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C18H22N2O3S2/c1-22-15-4-3-12-7-13(9-23-16(12)8-15)18(21)19-6-5-14-10-25-17(20-14)11-24-2/h3-4,8,10,13H,5-7,9,11H2,1-2H3,(H,19,21)
• InChIKey: MIWBHPDXYPYSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3760364
• LogD (pH = 7.4): 2.3761344
• Log P: 2.3761358
• 摩尔折射率: 100.6189 cm^3
• 极化性: 39.1886 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: 2.43
• LOG S: -4.04
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7