7-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 758530
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: N1(C(=O)c2cc3c(NC(=O)CO3)cc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1ccc2c(c1)OCC(=O)N2)OC
• InChI: InChI=1S/C21H22N2O5/c1-26-15-4-6-18(27-2)16(10-15)14-7-8-23(11-14)21(25)13-3-5-17-19(9-13)28-12-20(24)22-17/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,22,24)
• InChIKey: UBDWFGVDGNQENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]carbonyl}-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.363162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6418375
• LogD (pH = 7.4): 1.6417931
• Log P: 1.6418381
• Molar Refractivity: 104.7309 cm^3
• Polarizability: 39.28642 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -3.44
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 4