8-methoxy-N-[2-(pyridin-2-ylsulfanyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 714673
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: C1(C(=O)NCCSc2ncccc2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCSc1ccccn1
• InChI: InChI=1S/C18H20N2O3S/c1-22-15-6-4-5-13-11-14(12-23-17(13)15)18(21)20-9-10-24-16-7-2-3-8-19-16/h2-8,14H,9-12H2,1H3,(H,20,21)
• InChIKey: UWCAGEBUQBXAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[2-(pyridin-2-ylsulfanyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-[2-(pyridin-2-ylsulfanyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[2-(2-pyridinylthio)ethyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.013827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4812124
• LogD (pH = 7.4): 2.4847383
• Log P: 2.4847836
• 摩尔折射率: 94.9075 cm^3
• 极化性: 36.809902 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.63
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6