methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amine

• ChemBase ID: 314309
• Molecular Formular: C17H22N2OS
• Molecular Mass: 302.43438
• Monoisotopic Mass: 302.14528433
• SMILES: n1c(c(sc1)CCN(Cc1cc2c(OC(C2)C)cc1)C)C
• Canonical SMILES: CN(Cc1ccc2c(c1)CC(O2)C)CCc1scnc1C
• InChI: InChI=1S/C17H22N2OS/c1-12-8-15-9-14(4-5-16(15)20-12)10-19(3)7-6-17-13(2)18-11-21-17/h4-5,9,11-12H,6-8,10H2,1-3H3
• InChIKey: KOXMSXDORQABNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amine
• IUPAC Traditional name: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amine
• Synonyms: N-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.040798094
• LogD (pH = 7.4): 1.5625126
• Log P: 3.1491716
• Molar Refractivity: 87.8543 cm^3
• Polarizability: 33.65288 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.18
• LOG S: -3.11
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5