3-{2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 703958
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)CCn1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C21H31N3O2/c1-16(2)19-15-22(10-5-11-23(19)14-17-8-9-17)12-13-24-18-6-3-4-7-20(18)26-21(24)25/h3-4,6-7,16-17,19H,5,8-15H2,1-2H3
• InChIKey: WGWVQCLRTDRTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.55200595
• LogD (pH = 7.4): 0.08542282
• Log P: 3.206064
• Molar Refractivity: 103.6711 cm^3
• Polarizability: 40.684307 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.74
• LOG S: -3.99
• Polar Surface Area: 41.62 Å^2
• Rotatable Bonds: 6