2-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(benzyloxy)phenyl]acetic acid

• ChemBase编号: 588823
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)C)CCN(C(C(=O)O)c2ccc(OCc3ccccc3)cc2)CCC1
• Canonical SMILES: CC(=O)N1CCCN(CC1)C(c1ccc(cc1)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H26N2O4/c1-17(25)23-12-5-13-24(15-14-23)21(22(26)27)19-8-10-20(11-9-19)28-16-18-6-3-2-4-7-18/h2-4,6-11,21H,5,12-16H2,1H3,(H,26,27)
• InChIKey: ZBPXBUFAWQJWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(benzyloxy)phenyl]acetic acid
• IUPAC传统名: (4-acetyl-1,4-diazepan-1-yl)[4-(benzyloxy)phenyl]acetic acid
• 别名: (4-acetyl-1,4-diazepan-1-yl)[4-(benzyloxy)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2397512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41853845
• LogD (pH = 7.4): -0.4549211
• Log P: -0.41824475
• 摩尔折射率: 106.6931 cm^3
• 极化性: 41.52251 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -6.69
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6