2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]acetic acid

• ChemBase ID: 749698
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: n1c(scc1CN(C(c1cc2c(OCCO2)cc1)C(=O)O)C)C(C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C(=O)O)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H22N2O4S/c1-11(2)17-19-13(10-25-17)9-20(3)16(18(21)22)12-4-5-14-15(8-12)24-7-6-23-14/h4-5,8,10-11,16H,6-7,9H2,1-3H3,(H,21,22)
• InChIKey: QTPFWOOHAKRZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]acetic acid
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-yl({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino})acetic acid
• Synonyms: 2,3-dihydro-1,4-benzodioxin-6-yl[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0476344
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2281785
• LogD (pH = 7.4): -0.1730446
• Log P: 1.4757192
• Molar Refractivity: 94.3289 cm^3
• Polarizability: 36.89098 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.38
• LOG S: -6.8
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6