3-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)propanoic acid

• ChemBase ID: 615016
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(CCC(=O)O)CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)CCC(=O)O
• InChI: InChI=1S/C14H19NO3/c1-18-13-3-2-11-4-7-15(9-6-14(16)17)8-5-12(11)10-13/h2-3,10H,4-9H2,1H3,(H,16,17)
• InChIKey: HVSBGVIGKDGUSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid
• Synonyms: 3-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4677904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9326128
• LogD (pH = 7.4): -0.93287474
• Log P: -0.9304367
• Molar Refractivity: 69.9125 cm^3
• Polarizability: 26.891426 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -5.12
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4