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

• ChemBase编号: 392398
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: C1(C(=O)NCCSCc2c(C)cccc2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCSCc1ccccc1C
• InChI: InChI=1S/C21H25NO3S/c1-15-6-3-4-7-17(15)14-26-11-10-22-21(23)18-12-16-8-5-9-19(24-2)20(16)25-13-18/h3-9,18H,10-14H2,1-2H3,(H,22,23)
• InChIKey: QVUKQVPEFSIZHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-{2-[(2-methylbenzyl)thio]ethyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.508766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8642316
• LogD (pH = 7.4): 3.8642316
• Log P: 3.8642316
• 摩尔折射率: 106.5287 cm^3
• 极化性: 41.31208 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.79
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7