1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase ID: 686814
• Molecular Formular: C19H25N3OS
• Molecular Mass: 343.4863
• Monoisotopic Mass: 343.17183344
• SMILES: c1(nc(sc1)C)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C19H25N3OS/c1-16-20-18(15-24-16)19(23)22-12-6-11-21(13-14-22)10-5-9-17-7-3-2-4-8-17/h2-4,7-8,15H,5-6,9-14H2,1H3
• InChIKey: ZKIYCBSWXIYNMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• Synonyms: 1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-(3-phenylpropyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1648096
• LogD (pH = 7.4): 1.9389459
• Log P: 2.8037283
• Molar Refractivity: 99.091 cm^3
• Polarizability: 37.75573 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.12
• LOG S: -3.52
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5