N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase ID: 344478
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CCN1OCCC1)CCCCC2
• Canonical SMILES: O=C(NCc1ccc2c(c1)c1CCCCCc1[nH]2)CCN1CCCO1
• InChI: InChI=1S/C20H27N3O2/c24-20(9-11-23-10-4-12-25-23)21-14-15-7-8-19-17(13-15)16-5-2-1-3-6-18(16)22-19/h7-8,13,22H,1-6,9-12,14H2,(H,21,24)
• InChIKey: NKDNSTSVHWSZDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC Traditional name: N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-3-(1,2-oxazolidin-2-yl)propanamide
• Synonyms: N-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-ylmethyl)-3-(2-isoxazolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.85747
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3073347
• LogD (pH = 7.4): 2.3075478
• Log P: 2.3075504
• Molar Refractivity: 99.1534 cm^3
• Polarizability: 39.44598 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.66
• LOG S: -3.58
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5