2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}acetic acid

• ChemBase ID: 344723
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: n1n(c(cc1C)C)CCCN(C(c1cc2c(OCCO2)cc1)C(=O)O)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C(=O)O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H25N3O4/c1-13-11-14(2)22(20-13)8-4-7-21(3)18(19(23)24)15-5-6-16-17(12-15)26-10-9-25-16/h5-6,11-12,18H,4,7-10H2,1-3H3,(H,23,24)
• InChIKey: MGRHGAUUODWHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}acetic acid
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-yl({[3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)amino})acetic acid
• Synonyms: 2,3-dihydro-1,4-benzodioxin-6-yl[[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.94394344
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9954115
• LogD (pH = 7.4): -0.9954206
• Log P: -0.99342567
• Molar Refractivity: 108.987 cm^3
• Polarizability: 37.589684 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.89
• LOG S: -6.36
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 7