1-methyl-N-[(4-sulfamoylphenyl)methyl]azepane-2-carboxamide

• ChemBase编号: 443799
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C2N(C)CCCCC2)cc1)N
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H23N3O3S/c1-18-10-4-2-3-5-14(18)15(19)17-11-12-6-8-13(9-7-12)22(16,20)21/h6-9,14H,2-5,10-11H2,1H3,(H,17,19)(H2,16,20,21)
• InChIKey: YUCLEVKLDLHPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(4-sulfamoylphenyl)methyl]azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-[(4-sulfamoylphenyl)methyl]azepane-2-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.220953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6713512
• LogD (pH = 7.4): 0.101536825
• Log P: 0.9222812
• 摩尔折射率: 86.0504 cm^3
• 极化性: 34.19538 Å^3
• 极化表面积: 92.5 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: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.0
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4