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

• ChemBase ID: 484687
• Molecular Formular: C18H26N2O6
• Molecular Mass: 366.40884
• Monoisotopic Mass: 366.17908656
• SMILES: c1(c(c(c(cc1)OC)OC)OC)C(N1CCN(C(=O)C)CCC1)C(=O)O
• Canonical SMILES: COc1ccc(c(c1OC)OC)C(N1CCCN(CC1)C(=O)C)C(=O)O
• InChI: InChI=1S/C18H26N2O6/c1-12(21)19-8-5-9-20(11-10-19)15(18(22)23)13-6-7-14(24-2)17(26-4)16(13)25-3/h6-7,15H,5,8-11H2,1-4H3,(H,22,23)
• InChIKey: UYZUHOSMHOFJML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3,4-trimethoxyphenyl)acetic acid
• IUPAC Traditional name: (4-acetyl-1,4-diazepan-1-yl)(2,3,4-trimethoxyphenyl)acetic acid
• Synonyms: (4-acetyl-1,4-diazepan-1-yl)(2,3,4-trimethoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1146954
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.4349089
• LogD (pH = 7.4): -2.6236553
• Log P: -2.4321294
• Molar Refractivity: 95.0069 cm^3
• Polarizability: 37.04579 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.95
• LOG S: -4.75
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 6