5-methoxy-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase ID: 430489
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H23N3O3/c1-22(12-16-15-6-4-5-7-19(15)26-21-16)20(24)18-11-13-10-14(25-3)8-9-17(13)23(18)2/h8-11H,4-7,12H2,1-3H3
• InChIKey: XYIZYIDLKCCCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-methoxy-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)indole-2-carboxamide
• Synonyms: 5-methoxy-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7428434
• LogD (pH = 7.4): 2.7428443
• Log P: 2.7428443
• Molar Refractivity: 100.2998 cm^3
• Polarizability: 38.383766 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -3.17
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4