dimethyl({4-[(7-methyl-2-phenyl-1H-indol-3-yl)methyl]-1,4-oxazepan-6-yl}methyl)amine

• ChemBase ID: 849909
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: c1(c([nH]c2c1cccc2C)c1ccccc1)CN1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1c([nH]c2c1cccc2C)c1ccccc1)C
• InChI: InChI=1S/C24H31N3O/c1-18-8-7-11-21-22(24(25-23(18)21)20-9-5-4-6-10-20)16-27-12-13-28-17-19(15-27)14-26(2)3/h4-11,19,25H,12-17H2,1-3H3
• InChIKey: SMFDXQWTNREWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({4-[(7-methyl-2-phenyl-1H-indol-3-yl)methyl]-1,4-oxazepan-6-yl}methyl)amine
• IUPAC Traditional name: dimethyl({4-[(7-methyl-2-phenyl-1H-indol-3-yl)methyl]-1,4-oxazepan-6-yl}methyl)amine
• Synonyms: N,N-dimethyl-1-{4-[(7-methyl-2-phenyl-1H-indol-3-yl)methyl]-1,4-oxazepan-6-yl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.024961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5123756
• LogD (pH = 7.4): 1.0914088
• Log P: 3.9479823
• Molar Refractivity: 117.3931 cm^3
• Polarizability: 48.004116 Å^3
• Polar Surface Area: 31.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.58
• LOG S: -4.86
• Polar Surface Area: 31.5 Å^2
• Rotatable Bonds: 5