1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase ID: 760867
• Molecular Formular: C19H25N5O4
• Molecular Mass: 387.4329
• Monoisotopic Mass: 387.19065431
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)NCC(c1occc1)N(C)C)c(c2)OC)C
• Canonical SMILES: COc1cc2c(cc1NC(=O)NCC(c1ccco1)N(C)C)n(c(=O)n2C)C
• InChI: InChI=1S/C19H25N5O4/c1-22(2)15(16-7-6-8-28-16)11-20-18(25)21-12-9-13-14(10-17(12)27-5)24(4)19(26)23(13)3/h6-10,15H,11H2,1-5H3,(H2,20,21,25)
• InChIKey: AXMRVEQVTHWSIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC Traditional name: 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• Synonyms: N-[2-(dimethylamino)-2-(2-furyl)ethyl]-N'-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8741665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.90805846
• LogD (pH = 7.4): 0.7230711
• Log P: 1.0687091
• Molar Refractivity: 105.819 cm^3
• Polarizability: 39.535328 Å^3
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.06
• LOG S: -3.78
• Polar Surface Area: 93.67 Å^2
• Rotatable Bonds: 6