dimethyl({[4-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1,4-oxazepan-6-yl]methyl})amine

• ChemBase ID: 696348
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C
• InChI: InChI=1S/C20H29N3O2/c1-13-8-14(2)18-17(9-13)15(3)19(21-18)20(24)23-6-7-25-12-16(11-23)10-22(4)5/h8-9,16,21H,6-7,10-12H2,1-5H3
• InChIKey: DVIOBJLJOZWDNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[4-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1,4-oxazepan-6-yl]methyl})amine
• IUPAC Traditional name: dimethyl({[4-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1,4-oxazepan-6-yl]methyl})amine
• Synonyms: N,N-dimethyl-1-{4-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-1,4-oxazepan-6-yl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.053511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61184907
• LogD (pH = 7.4): 0.86686146
• Log P: 2.6841955
• Molar Refractivity: 102.6684 cm^3
• Polarizability: 39.89532 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.08
• LOG S: -2.63
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3