4-(pyridin-4-ylmethyl)-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 581726
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N2CCN(Cc3ccncc3)CCC2)cc1)N
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H23N5O3S/c19-27(25,26)17-4-2-16(3-5-17)21-18(24)23-11-1-10-22(12-13-23)14-15-6-8-20-9-7-15/h2-9H,1,10-14H2,(H,21,24)(H2,19,25,26)
• InChIKey: SZLXNHAMWREFPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-4-ylmethyl)-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(pyridin-4-ylmethyl)-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carboxamide
• 别名: N-[4-(aminosulfonyl)phenyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.247512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6282839
• LogD (pH = 7.4): 0.0014609284
• Log P: 0.34467354
• 摩尔折射率: 104.9202 cm^3
• 极化性: 40.339787 Å^3
• 极化表面积: 108.63 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: 2
• Log P: -0.01
• LOG S: -2.04
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 4