propan-2-yl 4-chloro-3-{[(oxolan-2-ylmethyl)carbamoyl]amino}benzoate

• ChemBase ID: 689224
• Molecular Formular: C16H21ClN2O4
• Molecular Mass: 340.80194
• Monoisotopic Mass: 340.11898484
• SMILES: C(=O)(c1cc(NC(=O)NCC2OCCC2)c(cc1)Cl)OC(C)C
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)OC(C)C)NCC1CCCO1
• InChI: InChI=1S/C16H21ClN2O4/c1-10(2)23-15(20)11-5-6-13(17)14(8-11)19-16(21)18-9-12-4-3-7-22-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H2,18,19,21)
• InChIKey: CKPFSQDHZCODLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-chloro-3-{[(oxolan-2-ylmethyl)carbamoyl]amino}benzoate
• IUPAC Traditional name: isopropyl 4-chloro-3-{[(oxolan-2-ylmethyl)carbamoyl]amino}benzoate
• Synonyms: isopropyl 4-chloro-3-({[(tetrahydrofuran-2-ylmethyl)amino]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997802
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9005802
• LogD (pH = 7.4): 2.90057
• Log P: 2.9005804
• Molar Refractivity: 88.7466 cm^3
• Polarizability: 33.73995 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.8
• LOG S: -4.08
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6