7-(hydroxymethyl)-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

• ChemBase ID: 420858
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(nnn(c1)C(C)C)NC(=O)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C16H21N5O3/c1-11(2)21-9-15(18-19-21)17-16(23)20-5-6-24-14-4-3-12(10-22)7-13(14)8-20/h3-4,7,9,11,22H,5-6,8,10H2,1-2H3,(H,17,23)
• InChIKey: PBAHUTZNMGODRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(hydroxymethyl)-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
• IUPAC Traditional name: 7-(hydroxymethyl)-N-(1-isopropyl-1,2,3-triazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• Synonyms: 7-(hydroxymethyl)-N-(1-isopropyl-1H-1,2,3-triazol-4-yl)-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8561
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3675127
• LogD (pH = 7.4): 1.3673702
• Log P: 1.3675146
• Molar Refractivity: 102.0551 cm^3
• Polarizability: 33.45968 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.51
• LOG S: -2.49
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3