N-(1,4-oxazepan-6-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase ID: 506844
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCC1CNCCOC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCC1CNCCOC1
• InChI: InChI=1S/C19H27N3O2/c1-12-4-5-13(2)19-18(12)16(14(3)22-19)8-17(23)21-10-15-9-20-6-7-24-11-15/h4-5,15,20,22H,6-11H2,1-3H3,(H,21,23)
• InChIKey: CZMLMLHHLNRPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-oxazepan-6-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-(1,4-oxazepan-6-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• Synonyms: N-(1,4-oxazepan-6-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.032099
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3595608
• LogD (pH = 7.4): -0.32418427
• Log P: 1.8237756
• Molar Refractivity: 96.7594 cm^3
• Polarizability: 38.25978 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.19
• LOG S: -2.62
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4