N-cyclopentyl-3-[(oxan-4-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 669809
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)ccc1)NCC1CCOCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1CCOCC1)NC1CCCC1
• InChI: InChI=1S/C18H26N2O4S/c21-18(20-16-5-1-2-6-16)15-4-3-7-17(12-15)25(22,23)19-13-14-8-10-24-11-9-14/h3-4,7,12,14,16,19H,1-2,5-6,8-11,13H2,(H,20,21)
• InChIKey: XOBPSVOHLJFHJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.883106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6537416
• LogD (pH = 7.4): 1.652495
• Log P: 1.6537577
• 摩尔折射率: 96.7944 cm^3
• 极化性: 37.961136 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: 1.94
• LOG S: -3.53
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5