2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-[(methylsulfanyl)methyl]pyridine

• ChemBase编号: 638081
• 分子式: C18H21NO2S
• 平均质量: 315.42984
• 单一同位素质量: 315.12929992
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1ncc(cc1)CSC
• Canonical SMILES: CSCc1ccc(nc1)CC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C18H21NO2S/c1-20-17-6-4-15-7-14(11-21-18(15)9-17)8-16-5-3-13(10-19-16)12-22-2/h3-6,9-10,14H,7-8,11-12H2,1-2H3
• InChIKey: BWWNIRVROYVTEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-[(methylsulfanyl)methyl]pyridine
• IUPAC传统名: 2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-[(methylsulfanyl)methyl]pyridine
• 别名: 2-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-[(methylthio)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.425239
• LogD (pH = 7.4): 3.609973
• Log P: 3.6129782
• 摩尔折射率: 90.9774 cm^3
• 极化性: 35.44423 Å^3
• 极化表面积: 31.35 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: 0
• Log P: 3.43
• LOG S: -3.13
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 5