4-(5-methoxy-1H-indole-2-carbonyl)-1,4-oxazepan-6-ol

• ChemBase ID: 699716
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: c1(C(=O)N2CC(O)COCC2)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C15H18N2O4/c1-20-12-2-3-13-10(6-12)7-14(16-13)15(19)17-4-5-21-9-11(18)8-17/h2-3,6-7,11,16,18H,4-5,8-9H2,1H3
• InChIKey: LVWMGCSCOYBYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methoxy-1H-indole-2-carbonyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-(5-methoxy-1H-indole-2-carbonyl)-1,4-oxazepan-6-ol
• Synonyms: 4-[(5-methoxy-1H-indol-2-yl)carbonyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.634673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28349462
• LogD (pH = 7.4): 0.28349248
• Log P: 0.2834947
• Molar Refractivity: 77.394 cm^3
• Polarizability: 30.68492 Å^3
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.29
• LOG S: -1.53
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 2