6-[(dimethylamino)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 674333
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C(=O)(N1CC(CN(C)C)COCC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C17H27N3O3/c1-13-9-15(22-4)5-6-16(13)18-17(21)20-7-8-23-12-14(11-20)10-19(2)3/h5-6,9,14H,7-8,10-12H2,1-4H3,(H,18,21)
• InChIKey: QKWROCWSDXOLPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethylamino)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-[(dimethylamino)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-oxazepane-4-carboxamide
• 别名: 6-[(dimethylamino)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.238588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.761592
• LogD (pH = 7.4): -0.28286648
• Log P: 1.5344428
• 摩尔折射率: 92.5465 cm^3
• 极化性: 35.01084 Å^3
• 极化表面积: 54.04 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: 0.92
• LOG S: -2.33
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4