3-[(cyclopropylmethyl)(2-methoxyethyl)carbamoyl]benzoic acid

• ChemBase ID: 461054
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: C(=O)(N(CC1CC1)CCOC)c1cc(C(=O)O)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)C(=O)O)CC1CC1
• InChI: InChI=1S/C15H19NO4/c1-20-8-7-16(10-11-5-6-11)14(17)12-3-2-4-13(9-12)15(18)19/h2-4,9,11H,5-8,10H2,1H3,(H,18,19)
• InChIKey: OULURSSDXLIXFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopropylmethyl)(2-methoxyethyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 3-[cyclopropylmethyl(2-methoxyethyl)carbamoyl]benzoic acid
• Synonyms: 3-{[(cyclopropylmethyl)(2-methoxyethyl)amino]carbonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.882281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.039636604
• LogD (pH = 7.4): -1.5602366
• Log P: 1.6624229
• Molar Refractivity: 75.1715 cm^3
• Polarizability: 28.375639 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.33
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7