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

• ChemBase编号: 774398
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)NCC1CCOCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1CCOCC1)NC1CNCC1
• InChI: InChI=1S/C17H25N3O4S/c21-17(20-15-4-7-18-12-15)14-2-1-3-16(10-14)25(22,23)19-11-13-5-8-24-9-6-13/h1-3,10,13,15,18-19H,4-9,11-12H2,(H,20,21)
• InChIKey: BIKZEHSYUBRWDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.770251
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.347487
• LogD (pH = 7.4): -2.8599105
• Log P: -0.88003707
• 摩尔折射率: 95.6722 cm^3
• 极化性: 37.657192 Å^3
• 极化表面积: 96.53 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: 3
• Log P: 0.26
• LOG S: -3.41
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5