1-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-7-methoxyquinolin-2-yl]-4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one

• ChemBase ID: 358769
• Molecular Formular: C28H41N5O2
• Molecular Mass: 479.65744
• Monoisotopic Mass: 479.32602558
• SMILES: c1(nc2c(cc1CNCCC1=CCCCC1)ccc(c2)OC)N1CCC(=O)N(CC1)CCN(C)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCCC1=CCCCC1)N1CCC(=O)N(CC1)CCN(C)C
• InChI: InChI=1S/C28H41N5O2/c1-31(2)15-16-32-17-18-33(14-12-27(32)34)28-24(21-29-13-11-22-7-5-4-6-8-22)19-23-9-10-25(35-3)20-26(23)30-28/h7,9-10,19-20,29H,4-6,8,11-18,21H2,1-3H3
• InChIKey: WBPRDQDYIFMYNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-7-methoxyquinolin-2-yl]-4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-7-methoxyquinolin-2-yl]-4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one
• Synonyms: 1-[3-({[2-(1-cyclohexen-1-yl)ethyl]amino}methyl)-7-methoxy-2-quinolinyl]-4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.502351
• LogD (pH = 7.4): 0.5290257
• Log P: 3.5119233
• Molar Refractivity: 144.1553 cm^3
• Polarizability: 56.327858 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.97
• LOG S: -3.15
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 8