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

• ChemBase编号: 446311
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2COCCC2)ccc1)NCc1ccncc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ccncc1)NCC1CCCOC1
• InChI: InChI=1S/C19H23N3O4S/c23-19(21-12-16-3-2-10-26-14-16)17-4-1-5-18(11-17)27(24,25)22-13-15-6-8-20-9-7-15/h1,4-9,11,16,22H,2-3,10,12-14H2,(H,21,23)
• InChIKey: RBJUKKXGBPIOBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.869765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7379975
• LogD (pH = 7.4): 0.8444952
• Log P: 0.8474133
• 摩尔折射率: 102.7381 cm^3
• 极化性: 40.014126 Å^3
• 极化表面积: 97.39 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: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -1.33
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 6