N-cyclobutyl-3-[(oxan-2-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 379340
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(NCC1OCCCC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1CCCCO1)NC1CCC1
• InChI: InChI=1S/C17H24N2O4S/c20-17(19-14-6-4-7-14)13-5-3-9-16(11-13)24(21,22)18-12-15-8-1-2-10-23-15/h3,5,9,11,14-15,18H,1-2,4,6-8,10,12H2,(H,19,20)
• InChIKey: BZRLFBHAWVXZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-[(oxan-2-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-cyclobutyl-3-[(oxan-2-ylmethyl)sulfamoyl]benzamide
• 别名: N-cyclobutyl-3-{[(tetrahydro-2H-pyran-2-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.875835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6505436
• LogD (pH = 7.4): 1.6492759
• Log P: 1.6505599
• 摩尔折射率: 91.7556 cm^3
• 极化性: 36.127697 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.07
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5