3-[(oxan-4-yl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 669946
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(NC1CCOCC1)c1cc(C(=O)NCc2ncccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCOCC1)NCc1ccccn1
• InChI: InChI=1S/C18H21N3O4S/c22-18(20-13-16-5-1-2-9-19-16)14-4-3-6-17(12-14)26(23,24)21-15-7-10-25-11-8-15/h1-6,9,12,15,21H,7-8,10-11,13H2,(H,20,22)
• InChIKey: XJOYLJQTLIPVTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxan-4-yl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-[(oxan-4-yl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-(pyridin-2-ylmethyl)-3-[(tetrahydro-2H-pyran-4-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.872941
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40874162
• LogD (pH = 7.4): 0.4252039
• Log P: 0.42672768
• 摩尔折射率: 97.4967 cm^3
• 极化性: 38.181393 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: 0.77
• LOG S: -1.29
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 5