4-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 327954
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(CN(C)C)COCC2)cc1)N
• Canonical SMILES: CN(CC1COCCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H23N3O4S/c1-17(2)9-12-10-18(7-8-22-11-12)15(19)13-3-5-14(6-4-13)23(16,20)21/h3-6,12H,7-11H2,1-2H3,(H2,16,20,21)
• InChIKey: PJAMDAWNKKBDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 4-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}benzenesulfonamide
• 别名: 4-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}carbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.018425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5634625
• LogD (pH = 7.4): -2.0836143
• Log P: -0.6094381
• 摩尔折射率: 88.7387 cm^3
• 极化性: 34.70934 Å^3
• 极化表面积: 92.94 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: 1
• Log P: -1.3
• LOG S: -1.89
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4