N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 744024
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: n1c(c(sc1CCC)CNC(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C18H22N2O2S/c1-3-6-17-20-12(2)16(23-17)10-19-18(21)14-9-13-7-4-5-8-15(13)22-11-14/h4-5,7-8,14H,3,6,9-11H2,1-2H3,(H,19,21)
• InChIKey: RCJGMNZXJBJIIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.133023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0094645
• LogD (pH = 7.4): 3.0106468
• Log P: 3.0106618
• Molar Refractivity: 91.1018 cm^3
• Polarizability: 35.26449 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -4.28
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5