N-[4-({[(5-methoxy-1H-indol-2-yl)methyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase ID: 718178
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNC(=O)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCc1cc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C22H25N3O3/c1-3-4-21(26)25-17-7-5-15(6-8-17)11-22(27)23-14-18-12-16-13-19(28-2)9-10-20(16)24-18/h5-10,12-13,24H,3-4,11,14H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: DQCRHVNURUDSDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[(5-methoxy-1H-indol-2-yl)methyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC Traditional name: N-[4-({[(5-methoxy-1H-indol-2-yl)methyl]carbamoyl}methyl)phenyl]butanamide
• Synonyms: N-[4-(2-{[(5-methoxy-1H-indol-2-yl)methyl]amino}-2-oxoethyl)phenyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.144711
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9961073
• LogD (pH = 7.4): 2.9961073
• Log P: 2.9961073
• Molar Refractivity: 110.2152 cm^3
• Polarizability: 42.936394 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.81
• LOG S: -4.36
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 8