4-methyl-N-[3-(sulfamoylmethyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 328105
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S(=O)(=O)(Cc1cc(NC(=O)N2CCN(CCC2)C)ccc1)N
• Canonical SMILES: CN1CCCN(CC1)C(=O)Nc1cccc(c1)CS(=O)(=O)N
• InChI: InChI=1S/C14H22N4O3S/c1-17-6-3-7-18(9-8-17)14(19)16-13-5-2-4-12(10-13)11-22(15,20)21/h2,4-5,10H,3,6-9,11H2,1H3,(H,16,19)(H2,15,20,21)
• InChIKey: YJUUDDLCZPRLNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[3-(sulfamoylmethyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-methyl-N-[3-(sulfamoylmethyl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: N-{3-[(aminosulfonyl)methyl]phenyl}-4-methyl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.943586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8771458
• LogD (pH = 7.4): -1.1119808
• Log P: -0.3999909
• 摩尔折射率: 87.0519 cm^3
• 极化性: 33.53508 Å^3
• 极化表面积: 95.74 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: -0.54
• LOG S: -2.43
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3