N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide

• ChemBase编号: 729145
• 分子式: C18H18N2O5S
• 平均质量: 374.41092
• 单一同位素质量: 374.09364269
• SMILES: S(=O)(=O)(c1oc(c2onc(c2)C)cc1)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: Cc1noc(c1)c1ccc(o1)S(=O)(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H18N2O5S/c1-12-8-17(25-20-12)16-6-7-18(24-16)26(21,22)19-10-13-9-14-4-2-3-5-15(14)23-11-13/h2-8,13,19H,9-11H2,1H3
• InChIKey: QZMVKYGXPGBXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-5-(3-methylisoxazol-5-yl)furan-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.91961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8026276
• LogD (pH = 7.4): 1.7041103
• Log P: 1.804092
• 摩尔折射率: 94.276 cm^3
• 极化性: 38.134438 Å^3
• 极化表面积: 94.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.06
• 极化表面积: 94.57 Å^2
• 可自由旋转的化学键: 4