6-[(dimethylamino)methyl]-N-(2,3-dimethylphenyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 459484
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(N1CC(CN(C)C)COCC1)Nc1c(c(ccc1)C)C
• Canonical SMILES: CN(CC1COCCN(C1)C(=O)Nc1cccc(c1C)C)C
• InChI: InChI=1S/C17H27N3O2/c1-13-6-5-7-16(14(13)2)18-17(21)20-8-9-22-12-15(11-20)10-19(3)4/h5-7,15H,8-12H2,1-4H3,(H,18,21)
• InChIKey: VKMYPZYJDGSDAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethylamino)methyl]-N-(2,3-dimethylphenyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-[(dimethylamino)methyl]-N-(2,3-dimethylphenyl)-1,4-oxazepane-4-carboxamide
• 别名: 6-[(dimethylamino)methyl]-N-(2,3-dimethylphenyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.598123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0904993
• LogD (pH = 7.4): 0.38822627
• Log P: 2.2055354
• 摩尔折射率: 91.1245 cm^3
• 极化性: 34.251915 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.74
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3