2-cyclopropyl-6-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 367812
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(nc2c(o1)cc(C(=O)N1CCN(C(=O)c3occc3)CCC1)cc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H21N3O4/c25-20(15-6-7-16-18(13-15)28-19(22-16)14-4-5-14)23-8-2-9-24(11-10-23)21(26)17-3-1-12-27-17/h1,3,6-7,12-14H,2,4-5,8-11H2
• InChIKey: KKQPEOYEYRRJNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-6-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-cyclopropyl-6-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-cyclopropyl-6-{[4-(2-furoyl)-1,4-diazepan-1-yl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5691103
• LogD (pH = 7.4): 1.5691135
• Log P: 1.5691135
• Molar Refractivity: 101.6829 cm^3
• Polarizability: 39.180634 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.11
• LOG S: -2.97
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 3