N-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 426926
• Molecular Formular: C17H20ClN3OS
• Molecular Mass: 349.8782
• Monoisotopic Mass: 349.10156096
• SMILES: n1c(sc(c1Cl)CNC1Cc2c(OC1)cccc2)N1CCCC1
• Canonical SMILES: Clc1nc(sc1CNC1COc2c(C1)cccc2)N1CCCC1
• InChI: InChI=1S/C17H20ClN3OS/c18-16-15(23-17(20-16)21-7-3-4-8-21)10-19-13-9-12-5-1-2-6-14(12)22-11-13/h1-2,5-6,13,19H,3-4,7-11H2
• InChIKey: VBAOSYWWNDVAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: N-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: N-{[4-chloro-2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-chromanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7980394
• LogD (pH = 7.4): 3.5149293
• Log P: 4.0888453
• Molar Refractivity: 95.1395 cm^3
• Polarizability: 36.19459 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -4.53
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4