N-cyclobutyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide

• ChemBase编号: 593988
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(N1CCC(=O)NCC1C)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: O=C1NCC(N(CC1)S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1)C
• InChI: InChI=1S/C17H23N3O4S/c1-12-11-18-16(21)8-9-20(12)25(23,24)15-7-2-4-13(10-15)17(22)19-14-5-3-6-14/h2,4,7,10,12,14H,3,5-6,8-9,11H2,1H3,(H,18,21)(H,19,22)
• InChIKey: AVQTXUAHVSFBAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-cyclobutyl-3-(2-methyl-5-oxo-1,4-diazepan-1-ylsulfonyl)benzamide
• 别名: N-cyclobutyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.347773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38785768
• LogD (pH = 7.4): 0.3878574
• Log P: 0.38785785
• 摩尔折射率: 93.7493 cm^3
• 极化性: 36.670856 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 0.32
• LOG S: -3.45
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3