2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dihydro-1-benzofuran-7-yl)acetic acid

• ChemBase ID: 592906
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: c1(C(N2CCN(C(=O)C)CCC2)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: CC(=O)N1CCCN(CC1)C(c1cccc2c1OCC2)C(=O)O
• InChI: InChI=1S/C17H22N2O4/c1-12(20)18-7-3-8-19(10-9-18)15(17(21)22)14-5-2-4-13-6-11-23-16(13)14/h2,4-5,15H,3,6-11H2,1H3,(H,21,22)
• InChIKey: IRGATHWENUJXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dihydro-1-benzofuran-7-yl)acetic acid
• IUPAC Traditional name: (4-acetyl-1,4-diazepan-1-yl)(2,3-dihydro-1-benzofuran-7-yl)acetic acid
• Synonyms: (4-acetyl-1,4-diazepan-1-yl)(2,3-dihydro-1-benzofuran-7-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3459876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.098283
• LogD (pH = 7.4): -2.1468902
• Log P: -2.0978792
• Molar Refractivity: 85.3901 cm^3
• Polarizability: 32.997578 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -4.81
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3