8-methoxy-N-{[3-(methylsulfanyl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 539447
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: C1(C(=O)NCc2cc(SC)ccc2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CSc1cccc(c1)CNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C19H21NO3S/c1-22-17-8-4-6-14-10-15(12-23-18(14)17)19(21)20-11-13-5-3-7-16(9-13)24-2/h3-9,15H,10-12H2,1-2H3,(H,20,21)
• InChIKey: HTSHXZFMTZJVSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[3-(methylsulfanyl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{[3-(methylsulfanyl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[3-(methylthio)benzyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.134701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.290436
• LogD (pH = 7.4): 3.290436
• Log P: 3.290436
• 摩尔折射率: 97.0713 cm^3
• 极化性: 37.682594 Å^3
• 极化表面积: 47.56 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: 3.03
• LOG S: -4.29
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5