2-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl}acetic acid

• ChemBase ID: 745241
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC(CC(=O)O)CNCC1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H22N2O5/c20-16(19-6-5-18-9-13(10-19)8-17(21)22)4-2-12-1-3-14-15(7-12)24-11-23-14/h1,3,7,13,18H,2,4-6,8-11H2,(H,21,22)
• InChIKey: OVHBNXVXKBDIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl}acetic acid
• IUPAC Traditional name: {1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl}acetic acid
• Synonyms: {1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040908
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.034816
• LogD (pH = 7.4): -2.0369895
• Log P: -2.0268645
• Molar Refractivity: 85.6527 cm^3
• Polarizability: 33.784847 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.21
• LOG S: -2.67
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5