N-(1,1-dioxo-1λ6-thian-4-yl)-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 365343
• 分子式: C17H23NO5S
• 平均质量: 353.43322
• 单一同位素质量: 353.12969384
• SMILES: S1(=O)(=O)CCC(N(C(=O)C2Cc3c(OC2)c(OC)ccc3)C)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C17H23NO5S/c1-18(14-6-8-24(20,21)9-7-14)17(19)13-10-12-4-3-5-15(22-2)16(12)23-11-13/h3-5,13-14H,6-11H2,1-2H3
• InChIKey: ZGCOSQWYFBJANN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-8-methoxy-N-methylchromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0014651045
• LogD (pH = 7.4): 0.0014652979
• Log P: 0.0014653003
• 摩尔折射率: 90.4265 cm^3
• 极化性: 35.91743 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -2.02
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 3