N-benzyl-4-[(dimethylamino)methyl]-4-hydroxy-N-methylazepane-1-sulfonamide

• ChemBase编号: 847704
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: S(=O)(=O)(N1CCC(CN(C)C)(O)CCC1)N(Cc1ccccc1)C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)S(=O)(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C17H29N3O3S/c1-18(2)15-17(21)10-7-12-20(13-11-17)24(22,23)19(3)14-16-8-5-4-6-9-16/h4-6,8-9,21H,7,10-15H2,1-3H3
• InChIKey: PMTXSTPPMGOYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-[(dimethylamino)methyl]-4-hydroxy-N-methylazepane-1-sulfonamide
• IUPAC传统名: N-benzyl-4-[(dimethylamino)methyl]-4-hydroxy-N-methylazepane-1-sulfonamide
• 别名: N-benzyl-4-[(dimethylamino)methyl]-4-hydroxy-N-methyl-1-azepanesulfonamide

理论计算性质

JChem

• Acid pKa: 14.367765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8698602
• LogD (pH = 7.4): -1.3610908
• Log P: 0.40570897
• 摩尔折射率: 97.3186 cm^3
• 极化性: 38.838932 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 0.12
• LOG S: -2.2
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4