2-{6-hydroxy-4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl}acetic acid

• ChemBase编号: 534773
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(=O)Cc2cc(ccc2)C)CC(CN(CC(=O)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1cccc(c1)C)CC(=O)O
• InChI: InChI=1S/C16H22N2O4/c1-12-3-2-4-13(7-12)8-15(20)18-6-5-17(11-16(21)22)9-14(19)10-18/h2-4,7,14,19H,5-6,8-11H2,1H3,(H,21,22)
• InChIKey: KPLFBYANSQRXTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-hydroxy-4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl}acetic acid
• IUPAC传统名: {6-hydroxy-4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl}acetic acid
• 别名: {6-hydroxy-4-[(3-methylphenyl)acetyl]-1,4-diazepan-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.3772618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.257248
• LogD (pH = 7.4): -2.307723
• Log P: -2.2568293
• 摩尔折射率: 82.1196 cm^3
• 极化性: 31.8318 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -4.51
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4