3,4-dimethoxy-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 498532
• Molecular Formular: C29H35N3O5
• Molecular Mass: 505.6053
• Monoisotopic Mass: 505.25767124
• SMILES: c1(c(CN(C(=O)c2cc(c(cc2)OC)OC)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(c(c1)OC)OC)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C29H35N3O5/c1-34-23-10-8-20-15-22(28(30-25(20)17-23)31-12-4-5-13-31)18-32(19-24-7-6-14-37-24)29(33)21-9-11-26(35-2)27(16-21)36-3/h8-11,15-17,24H,4-7,12-14,18-19H2,1-3H3
• InChIKey: ITXFLUYBCZEHIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3,4-dimethoxy-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 3,4-dimethoxy-N-{[7-methoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.6979103
• LogD (pH = 7.4): 4.1948214
• Log P: 4.20724
• Molar Refractivity: 143.3911 cm^3
• Polarizability: 55.698215 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.34
• LOG S: -4.87
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 6