N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase ID: 764631
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(C1CC1)Cc1cc(OC2CCCCCC2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OC1CCCCCC1)CN(C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)C1CC1
• InChI: InChI=1S/C29H35N3O4/c1-19(27-23-11-7-8-12-24(23)28(33)31-30-27)29(34)32(21-14-15-21)18-20-13-16-25(35-2)26(17-20)36-22-9-5-3-4-6-10-22/h7-8,11-13,16-17,19,21-22H,3-6,9-10,14-15,18H2,1-2H3,(H,31,33)
• InChIKey: LHDSONKJWJSQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC Traditional name: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• Synonyms: N-[3-(cycloheptyloxy)-4-methoxybenzyl]-N-cyclopropyl-2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.043284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0291915
• LogD (pH = 7.4): 5.029105
• Log P: 5.0291924
• Molar Refractivity: 138.8959 cm^3
• Polarizability: 53.30745 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.04
• LOG S: -5.85
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 7