N-(furan-3-ylmethyl)-4-[(oxolan-2-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 694569
• 分子式: C17H20N2O5S
• 平均质量: 364.4161
• 单一同位素质量: 364.10929275
• SMILES: S(=O)(=O)(NCC1OCCC1)c1ccc(C(=O)NCc2cocc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCC1CCCO1)NCc1ccoc1
• InChI: InChI=1S/C17H20N2O5S/c20-17(18-10-13-7-9-23-12-13)14-3-5-16(6-4-14)25(21,22)19-11-15-2-1-8-24-15/h3-7,9,12,15,19H,1-2,8,10-11H2,(H,18,20)
• InChIKey: FYDPDBBSAMHICT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-4-[(oxolan-2-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-(furan-3-ylmethyl)-4-[(oxolan-2-ylmethyl)sulfamoyl]benzamide
• 别名: N-(3-furylmethyl)-4-{[(tetrahydro-2-furanylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.889529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.160561
• LogD (pH = 7.4): 1.1593325
• Log P: 1.1605767
• 摩尔折射率: 92.4684 cm^3
• 极化性: 35.98622 Å^3
• 极化表面积: 97.64 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: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.98
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6