3-[3-(4-aminoazepan-1-yl)-3-oxopropyl]-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 664857
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)C(=O)CCn1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C17H23N3O3/c1-12-4-5-15-14(11-12)20(17(22)23-15)10-7-16(21)19-8-2-3-13(18)6-9-19/h4-5,11,13H,2-3,6-10,18H2,1H3
• InChIKey: IXKCWECKBSGAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-aminoazepan-1-yl)-3-oxopropyl]-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-[3-(4-aminoazepan-1-yl)-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one
• Synonyms: 3-[3-(4-amino-1-azepanyl)-3-oxopropyl]-5-methyl-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2259889
• LogD (pH = 7.4): -1.6826724
• Log P: 0.7930601
• Molar Refractivity: 86.8473 cm^3
• Polarizability: 33.664116 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -2.8
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 3