2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid

• ChemBase编号: 728260
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)C)CCN(C(c2cc(ccc2)CC)C(=O)O)CCC1
• Canonical SMILES: CCc1cccc(c1)C(N1CCCN(CC1)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-3-14-6-4-7-15(12-14)16(17(21)22)19-9-5-8-18(10-11-19)13(2)20/h4,6-7,12,16H,3,5,8-11H2,1-2H3,(H,21,22)
• InChIKey: QXUBINZVADGERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid
• IUPAC传统名: (4-acetyl-1,4-diazepan-1-yl)(3-ethylphenyl)acetic acid
• 别名: (4-acetyl-1,4-diazepan-1-yl)(3-ethylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.6972824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0257874
• LogD (pH = 7.4): -1.0411872
• Log P: -1.0257725
• 摩尔折射率: 85.2595 cm^3
• 极化性: 33.02345 Å^3
• 极化表面积: 60.85 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: 2.5
• LOG S: -5.62
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4