6-hydroxy-N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-1,4-oxazepane-4-carboxamide

• ChemBase ID: 778454
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: n1(c(cc2c1ccc(NC(=O)N1CC(O)COCC1)c2)C)CCOC
• Canonical SMILES: COCCn1c(C)cc2c1ccc(c2)NC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C18H25N3O4/c1-13-9-14-10-15(3-4-17(14)21(13)6-7-24-2)19-18(23)20-5-8-25-12-16(22)11-20/h3-4,9-10,16,22H,5-8,11-12H2,1-2H3,(H,19,23)
• InChIKey: VMZXNNPNOPCLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: 6-hydroxy-N-[1-(2-methoxyethyl)-2-methylindol-5-yl]-1,4-oxazepane-4-carboxamide
• Synonyms: 6-hydroxy-N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.117642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9509512
• LogD (pH = 7.4): 0.95095044
• Log P: 0.9509513
• Molar Refractivity: 96.6045 cm^3
• Polarizability: 37.395664 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -3.34
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 4