1-(cyclopropylmethyl)-4-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 713825
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)cc(no1)c1ccccc1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H29N3O2/c1-16(2)20-15-25(12-6-11-24(20)14-17-9-10-17)22(26)21-13-19(23-27-21)18-7-4-3-5-8-18/h3-5,7-8,13,16-17,20H,6,9-12,14-15H2,1-2H3
• InChIKey: VEIHIAITNNWJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-2-isopropyl-4-(3-phenyl-1,2-oxazole-5-carbonyl)-1,4-diazepane
• Synonyms: 1-(cyclopropylmethyl)-2-isopropyl-4-[(3-phenyl-5-isoxazolyl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.37523705
• LogD (pH = 7.4): 1.9644849
• Log P: 3.5805874
• Molar Refractivity: 107.2854 cm^3
• Polarizability: 42.282803 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.26
• LOG S: -3.81
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5