2-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 599153
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(noc2c1CCCC2)CN(Cc1c(C(=O)O)cccn1)C
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1noc2c1CCCC2
• InChI: InChI=1S/C16H19N3O3/c1-19(9-13-12(16(20)21)6-4-8-17-13)10-14-11-5-2-3-7-15(11)22-18-14/h4,6,8H,2-3,5,7,9-10H2,1H3,(H,20,21)
• InChIKey: OEAIBXGOUXJMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2731187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.30572498
• LogD (pH = 7.4): -1.4660082
• Log P: -0.16568767
• Molar Refractivity: 82.2239 cm^3
• Polarizability: 30.893251 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.19
• LOG S: -2.42
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5