3-(1,4-diazepane-1-carbonyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 542625
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(NCc1nc[nH]c1C)c1cc(C(=O)N2CCCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1nc[nH]c1C)N1CCNCCC1
• InChI: InChI=1S/C17H23N5O3S/c1-13-16(20-12-19-13)11-21-26(24,25)15-5-2-4-14(10-15)17(23)22-8-3-6-18-7-9-22/h2,4-5,10,12,18,21H,3,6-9,11H2,1H3,(H,19,20)
• InChIKey: UAVHRVVGRMOVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-diazepane-1-carbonyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(1,4-diazepane-1-carbonyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzenesulfonamide
• 别名: 3-(1,4-diazepan-1-ylcarbonyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.886586
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.24606
• LogD (pH = 7.4): -1.820561
• Log P: -0.6903469
• 摩尔折射率: 99.8001 cm^3
• 极化性: 38.495987 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.7
• LOG S: -2.66
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4