3-(2-{[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 693593
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: c1(nc(sc1C)C)C(N(CCn1c(=O)oc2c1cccc2)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C17H21N3O2S/c1-11(16-12(2)23-13(3)18-16)19(4)9-10-20-14-7-5-6-8-15(14)22-17(20)21/h5-8,11H,9-10H2,1-4H3
• InChIKey: IPAPHSKLKUPQFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-{[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}ethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3679335
• LogD (pH = 7.4): 2.8247864
• Log P: 3.0167649
• Molar Refractivity: 90.6889 cm^3
• Polarizability: 34.93844 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.05
• LOG S: -3.21
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 5