N-[1-(dimethylsulfamoyl)azepan-3-yl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 789327
• 分子式: C14H24N4O3S
• 平均质量: 328.43036
• 单一同位素质量: 328.15691165
• SMILES: S(=O)(=O)(N1CC(NC(=O)c2n(ccc2)C)CCCC1)N(C)C
• Canonical SMILES: O=C(c1cccn1C)NC1CCCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H24N4O3S/c1-16(2)22(20,21)18-10-5-4-7-12(11-18)15-14(19)13-8-6-9-17(13)3/h6,8-9,12H,4-5,7,10-11H2,1-3H3,(H,15,19)
• InChIKey: JPMDYLDCZIAHIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethylsulfamoyl)azepan-3-yl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[1-(dimethylsulfamoyl)azepan-3-yl]-1-methylpyrrole-2-carboxamide
• 别名: N-{1-[(dimethylamino)sulfonyl]azepan-3-yl}-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.841075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08686935
• LogD (pH = 7.4): -0.086867936
• Log P: -0.08686792
• 摩尔折射率: 85.8377 cm^3
• 极化性: 33.52935 Å^3
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.81
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 2