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

• ChemBase ID: 751598
• Molecular Formular: C30H33N5O3
• Molecular Mass: 511.61472
• Monoisotopic Mass: 511.25833994
• SMILES: c1(c(CN(C(=O)c2ccc(n3nccc3)cc2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)n1cccn1)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C30H33N5O3/c1-37-26-12-9-23-18-24(29(32-28(23)19-26)33-14-2-3-15-33)20-34(21-27-6-4-17-38-27)30(36)22-7-10-25(11-8-22)35-16-5-13-31-35/h5,7-13,16,18-19,27H,2-4,6,14-15,17,20-21H2,1H3
• InChIKey: QDVKFUAYQPEHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.0990143
• LogD (pH = 7.4): 4.5959816
• Log P: 4.6084013
• Molar Refractivity: 148.8264 cm^3
• Polarizability: 57.74965 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.98
• LOG S: -6.44
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 7