3-[methyl(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-(oxan-4-ylmethyl)benzamide

• ChemBase编号: 697902
• 分子式: C18H23N3O5S
• 平均质量: 393.45732
• 单一同位素质量: 393.13584185
• SMILES: S(=O)(=O)(N(Cc1nocc1)C)c1cc(C(=O)NCC2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1nocc1)C)NCC1CCOCC1
• InChI: InChI=1S/C18H23N3O5S/c1-21(13-16-7-10-26-20-16)27(23,24)17-4-2-3-15(11-17)18(22)19-12-14-5-8-25-9-6-14/h2-4,7,10-11,14H,5-6,8-9,12-13H2,1H3,(H,19,22)
• InChIKey: BVUULGFSWULUQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-(oxan-4-ylmethyl)benzamide
• IUPAC传统名: 3-[methyl(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-(oxan-4-ylmethyl)benzamide
• 别名: 3-{[(isoxazol-3-ylmethyl)(methyl)amino]sulfonyl}-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.007692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.693222
• LogD (pH = 7.4): 0.6932222
• Log P: 0.69322234
• 摩尔折射率: 100.8103 cm^3
• 极化性: 38.80447 Å^3
• 极化表面积: 101.74 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: 0.57
• LOG S: -2.56
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 6