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

• ChemBase编号: 837413
• 分子式: C18H21NO2S
• 平均质量: 315.42984
• 单一同位素质量: 315.12929992
• SMILES: O1c2c(CC(NCc3cc(SC)ccc3)C1)cccc2OC
• Canonical SMILES: CSc1cccc(c1)CNC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C18H21NO2S/c1-20-17-8-4-6-14-10-15(12-21-18(14)17)19-11-13-5-3-7-16(9-13)22-2/h3-9,15,19H,10-12H2,1-2H3
• InChIKey: BASHLDFZBIMBDD-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-amine
• IUPAC传统名: 8-methoxy-N-{[3-(methylsulfanyl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (8-methoxy-3,4-dihydro-2H-chromen-3-yl)[3-(methylthio)benzyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65082437
• LogD (pH = 7.4): 2.0147395
• Log P: 3.7458458
• 摩尔折射率: 92.0601 cm^3
• 极化性: 36.096832 Å^3
• 极化表面积: 30.49 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: 4.12
• LOG S: -3.59
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 3