N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 369840
• Molecular Formular: C28H33N5O4
• Molecular Mass: 503.59272
• Monoisotopic Mass: 503.25325456
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)CCn1nc(cc1)C)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCn1ccc(n1)C)Cc1ccco1)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C28H33N5O4/c1-20-10-14-33(30-20)15-11-26(34)32(19-22-7-6-16-37-22)18-21-17-23-24(35-2)8-9-25(36-3)27(23)29-28(21)31-12-4-5-13-31/h6-10,14,16-17H,4-5,11-13,15,18-19H2,1-3H3
• InChIKey: FANZCBHGYSIZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.322774
• LogD (pH = 7.4): 3.3473632
• Log P: 3.3476856
• Molar Refractivity: 152.6994 cm^3
• Polarizability: 54.786415 Å^3
• Polar Surface Area: 85.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.78
• LOG S: -5.93
• Polar Surface Area: 85.86 Å^2
• Rotatable Bonds: 8