4-(2-methylpyridin-4-yl)-N-(3-sulfamoylphenyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 729151
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCN(c3cc(ncc3)C)CCC2)ccc1)N
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C18H23N5O3S/c1-14-12-16(6-7-20-14)22-8-3-9-23(11-10-22)18(24)21-15-4-2-5-17(13-15)27(19,25)26/h2,4-7,12-13H,3,8-11H2,1H3,(H,21,24)(H2,19,25,26)
• InChIKey: FAUPXTAYVNJYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpyridin-4-yl)-N-(3-sulfamoylphenyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(2-methylpyridin-4-yl)-N-(3-sulfamoylphenyl)-1,4-diazepane-1-carboxamide
• 别名: N-[3-(aminosulfonyl)phenyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.114627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.80525595
• LogD (pH = 7.4): -0.6111109
• Log P: 0.37096292
• 摩尔折射率: 105.3976 cm^3
• 极化性: 39.889416 Å^3
• 极化表面积: 108.63 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: -0.1
• LOG S: -3.26
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 3