4-(dimethylamino)-N-[(7R)-7-hydroxy-7-nitrosoheptyl]benzamide

• ChemBase编号: 2294
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: O=C(c1ccc(N(C)C)cc1)NCCCCCC[C@@H](O)N=O
• Canonical SMILES: O[C@@H](N=O)CCCCCCNC(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,15,20H,3-7,12H2,1-2H3,(H,17,21)/t15-/m1/s1
• InChIKey: MXWDXXXCTLNLQS-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N-[(7R)-7-hydroxy-7-nitrosoheptyl]benzamide
• IUPAC传统名: 4-(dimethylamino)-N-[(7R)-7-hydroxy-7-nitrosoheptyl]benzamide
• 别名: 4-Dimethylamino-N-(6-Hydroxycarbamoyethyl)Benzamide-N-Hydroxy-7-(4-Dimethyla Minobenzoyl)Aminoheptanamide

登记号

• PubChem SID: 160965746; 46507995
• PubChem CID: 17753849

理论计算性质

JChem

• Acid pKa: 11.742514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2570693
• LogD (pH = 7.4): 2.2612169
• Log P: 2.2612898
• 摩尔折射率: 86.7856 cm^3
• 极化性: 32.554348 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.6
• LOG S: -3.15
• 溶解度: 2.20e-01 g/l

详细说明

DrugBank - DB02565

Drug information: experimental