2-(3,4-dichlorophenyl)-4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}morpholine

• ChemBase ID: 826678
• Molecular Formular: C18H21Cl2N3O
• Molecular Mass: 366.28484
• Monoisotopic Mass: 365.10616767
• SMILES: n1c(nccc1CN1CC(c2cc(c(cc2)Cl)Cl)OCC1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C18H21Cl2N3O/c1-12(2)18-21-6-5-14(22-18)10-23-7-8-24-17(11-23)13-3-4-15(19)16(20)9-13/h3-6,9,12,17H,7-8,10-11H2,1-2H3
• InChIKey: YEDBHRGSSINPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}morpholine
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-4-[(2-isopropylpyrimidin-4-yl)methyl]morpholine
• Synonyms: 2-(3,4-dichlorophenyl)-4-[(2-isopropylpyrimidin-4-yl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3683257
• LogD (pH = 7.4): 4.4525943
• Log P: 4.4537816
• Molar Refractivity: 97.5355 cm^3
• Polarizability: 38.04287 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -3.3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4