N-cyclobutyl-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide

• ChemBase编号: 344019
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(N1CCN(CCC1)C)c1ccc(C(=O)NC2CCC2)cc1
• Canonical SMILES: CN1CCCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)NC1CCC1
• InChI: InChI=1S/C17H25N3O3S/c1-19-10-3-11-20(13-12-19)24(22,23)16-8-6-14(7-9-16)17(21)18-15-4-2-5-15/h6-9,15H,2-5,10-13H2,1H3,(H,18,21)
• InChIKey: AHFFIGAGSPYPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-cyclobutyl-4-(4-methyl-1,4-diazepan-1-ylsulfonyl)benzamide
• 别名: N-cyclobutyl-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.088603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62863
• LogD (pH = 7.4): 0.761172
• Log P: 0.9181576
• 摩尔折射率: 94.7121 cm^3
• 极化性: 36.93735 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.35
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3