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

• ChemBase编号: 350820
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(NCC1OCCCC1)c1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1CCCCO1)Nc1cccnc1
• InChI: InChI=1S/C18H21N3O4S/c22-18(21-15-6-4-9-19-12-15)14-5-3-8-17(11-14)26(23,24)20-13-16-7-1-2-10-25-16/h3-6,8-9,11-12,16,20H,1-2,7,10,13H2,(H,21,22)
• InChIKey: QFPITTRORBZCFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.854037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5126631
• LogD (pH = 7.4): 1.5386088
• Log P: 1.5403228
• 摩尔折射率: 99.3449 cm^3
• 极化性: 38.360588 Å^3
• 极化表面积: 97.39 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.12
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 5