4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 563637
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCN(c3c(cncc3)C)CCC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H22N4O3S/c1-14-13-20-8-7-17(14)21-9-2-10-22(12-11-21)18(23)15-3-5-16(6-4-15)26(19,24)25/h3-8,13H,2,9-12H2,1H3,(H2,19,24,25)
• InChIKey: ULAFUGVNJPTZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
• 别名: 4-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.008617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.01326214
• LogD (pH = 7.4): 0.045851655
• Log P: 0.64285344
• 摩尔折射率: 101.386 cm^3
• 极化性: 38.539616 Å^3
• 极化表面积: 96.6 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: 0.12
• LOG S: -3.34
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 3