4-[(2-chlorophenyl)methyl]-1-(1H-indol-3-ylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 770066
• Molecular Formular: C21H22ClN3O
• Molecular Mass: 367.87188
• Monoisotopic Mass: 367.14514002
• SMILES: c1(c[nH]c2c1cccc2)CN1CCC(=O)N(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1Cl)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H22ClN3O/c22-19-7-3-1-5-16(19)15-25-12-11-24(10-9-21(25)26)14-17-13-23-20-8-4-2-6-18(17)20/h1-8,13,23H,9-12,14-15H2
• InChIKey: FLEYOHZDKYFNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methyl]-1-(1H-indol-3-ylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(2-chlorophenyl)methyl]-1-(1H-indol-3-ylmethyl)-1,4-diazepan-5-one
• Synonyms: 4-(2-chlorobenzyl)-1-(1H-indol-3-ylmethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.973114
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.45721027
• LogD (pH = 7.4): 2.1424825
• Log P: 3.525803
• Molar Refractivity: 105.5352 cm^3
• Polarizability: 41.897995 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.16
• LOG S: -2.11
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4