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

• ChemBase编号: 483543
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(C(N2CCN(C(=O)C)CCC2)C(=O)O)c(c(ccc1)C)C
• Canonical SMILES: CC(=O)N1CCCN(CC1)C(c1cccc(c1C)C)C(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-12-6-4-7-15(13(12)2)16(17(21)22)19-9-5-8-18(10-11-19)14(3)20/h4,6-7,16H,5,8-11H2,1-3H3,(H,21,22)
• InChIKey: HRJXFQCYCAGHLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7285713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9611504
• LogD (pH = 7.4): -0.9684334
• Log P: -0.9612178
• 摩尔折射率: 85.6997 cm^3
• 极化性: 32.94814 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.57
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3