N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase编号: 766270
• 分子式: C15H18N2O4S
• 平均质量: 322.37942
• 单一同位素质量: 322.09872807
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: Cc1onc(c1S(=O)(=O)NCC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C15H18N2O4S/c1-10-15(11(2)21-17-10)22(18,19)16-8-12-7-13-5-3-4-6-14(13)20-9-12/h3-6,12,16H,7-9H2,1-2H3
• InChIKey: OMHRTVUBQLJJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3,5-dimethylisoxazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.358322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2863543
• LogD (pH = 7.4): 1.2469555
• Log P: 1.2868893
• 摩尔折射率: 82.7678 cm^3
• 极化性: 32.092785 Å^3
• 极化表面积: 81.43 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: 1
• Log P: 2.1
• LOG S: -3.34
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 3