1-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 314832
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H20ClN3O3/c1-12-9-13(2)22(18(24)20-12)11-17(23)21-7-8-25-16(10-21)14-3-5-15(19)6-4-14/h3-6,9,16H,7-8,10-11H2,1-2H3
• InChIKey: YRQWWTAANLOGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.176016
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3235946
• LogD (pH = 7.4): 1.3235947
• Log P: 1.3235947
• Molar Refractivity: 96.1334 cm^3
• Polarizability: 36.470547 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -3.55
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3