5-[2-(2-aminoethyl)morpholin-4-yl]-2-[2-(benzyloxy)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 766793
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1c(N2CC(OCC2)CCN)cnn(c1=O)CCOCc1ccccc1
• Canonical SMILES: NCCC1OCCN(C1)c1cnn(c(=O)c1)CCOCc1ccccc1
• InChI: InChI=1S/C19H26N4O3/c20-7-6-18-14-22(8-11-26-18)17-12-19(24)23(21-13-17)9-10-25-15-16-4-2-1-3-5-16/h1-5,12-13,18H,6-11,14-15,20H2
• InChIKey: NHSHMOQWOGNGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[2-(benzyloxy)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[2-(benzyloxy)ethyl]pyridazin-3-one
• Synonyms: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[2-(benzyloxy)ethyl]pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6381469
• LogD (pH = 7.4): -2.169625
• Log P: 0.38406658
• Molar Refractivity: 101.7678 cm^3
• Polarizability: 38.555447 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.66
• LOG S: -2.38
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 8