2-{[4-(dimethylcarbamoyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid

• ChemBase编号: 327624
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1(C(=O)N(C)C)CC(CN(Cc2c(C(=O)O)cccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)N(C)C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C16H23N3O4/c1-17(2)16(23)19-8-7-18(10-13(20)11-19)9-12-5-3-4-6-14(12)15(21)22/h3-6,13,20H,7-11H2,1-2H3,(H,21,22)
• InChIKey: NEALVPWZCGQFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(dimethylcarbamoyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[4-(dimethylcarbamoyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid
• 别名: 2-({4-[(dimethylamino)carbonyl]-6-hydroxy-1,4-diazepan-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2234623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5748239
• LogD (pH = 7.4): -2.7246084
• Log P: -2.5772417
• 摩尔折射率: 86.6108 cm^3
• 极化性: 33.028267 Å^3
• 极化表面积: 84.32 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: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.15
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 3