3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)benzoic acid

• ChemBase编号: 645659
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(CC(CN(C)C)COCC1)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C16H24N2O3/c1-17(2)9-14-11-18(6-7-21-12-14)10-13-4-3-5-15(8-13)16(19)20/h3-5,8,14H,6-7,9-12H2,1-2H3,(H,19,20)
• InChIKey: NRZXLARQBGIXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)benzoic acid
• IUPAC传统名: 3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)benzoic acid
• 别名: 3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5290487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6284773
• LogD (pH = 7.4): -1.4037229
• Log P: -1.3381829
• 摩尔折射率: 83.5079 cm^3
• 极化性: 32.237682 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.02
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5