N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 697587
• Molecular Formular: C27H28ClN5O3
• Molecular Mass: 505.99592
• Monoisotopic Mass: 505.18806746
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)CCn1nc(cc1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1ccc(n1)C)Cc1ccc2c(c1)OCO2)N(C)C
• InChI: InChI=1S/C27H28ClN5O3/c1-18-8-10-33(30-18)11-9-26(34)32(15-19-4-7-24-25(12-19)36-17-35-24)16-21-13-20-5-6-22(28)14-23(20)29-27(21)31(2)3/h4-8,10,12-14H,9,11,15-17H2,1-3H3
• InChIKey: SHACPZLKQQZLEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3617487
• LogD (pH = 7.4): 4.4234166
• Log P: 4.424262
• Molar Refractivity: 150.4128 cm^3
• Polarizability: 54.2543 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: 4.72
• LOG S: -5.93
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 7