3-[(oxolan-3-yl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase编号: 829579
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCc2ncncc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1COCC1)NCc1ccncn1
• InChI: InChI=1S/C16H18N4O4S/c21-16(18-9-13-4-6-17-11-19-13)12-2-1-3-15(8-12)25(22,23)20-14-5-7-24-10-14/h1-4,6,8,11,14,20H,5,7,9-10H2,(H,18,21)
• InChIKey: SXBYTFOJJABDGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxolan-3-yl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC传统名: 3-[(oxolan-3-yl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide
• 别名: N-(pyrimidin-4-ylmethyl)-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.865925
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33910963
• LogD (pH = 7.4): -0.34038383
• Log P: -0.33907
• 摩尔折射率: 91.4525 cm^3
• 极化性: 35.496624 Å^3
• 极化表面积: 110.28 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: 6
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.57
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 5