3-(4-methyl-1,3-thiazol-5-yl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]propanamide

• ChemBase ID: 862529
• Molecular Formular: C15H25N3O2S
• Molecular Mass: 311.4429
• Monoisotopic Mass: 311.16674806
• SMILES: n1c(c(sc1)CCC(=O)NC(CN1CCOCC1)(C)C)C
• Canonical SMILES: O=C(NC(CN1CCOCC1)(C)C)CCc1scnc1C
• InChI: InChI=1S/C15H25N3O2S/c1-12-13(21-11-16-12)4-5-14(19)17-15(2,3)10-18-6-8-20-9-7-18/h11H,4-10H2,1-3H3,(H,17,19)
• InChIKey: LFPCUWAZJMUGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]propanamide
• Synonyms: N-(1,1-dimethyl-2-morpholin-4-ylethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: -0.03
• LOG S: -2.76
• Polar Surface Area: 54.46 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.33825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45287123
• LogD (pH = 7.4): 0.789204
• Log P: 0.89219433
• Molar Refractivity: 84.5741 cm^3
• Polarizability: 32.838577 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6