8-methoxy-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 831982
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OC1)c(OC)ccc2)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C16H19N3O4S/c1-21-12-5-3-4-10-6-11(8-22-15(10)12)16(20)17-7-14-18-13(9-24-2)19-23-14/h3-5,11H,6-9H2,1-2H3,(H,17,20)
• InChIKey: AVYDVAYEPNNGQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.222978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6618487
• LogD (pH = 7.4): 1.6618427
• Log P: 1.6618487
• 摩尔折射率: 91.3601 cm^3
• 极化性: 34.72723 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.68
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6