N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)pyridin-2-amine

• ChemBase ID: 430939
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: C(=O)(c1cnc(NCC2Cc3c(OC2)cccc3)cc1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1COc2c(C1)cccc2)N1CCCC1
• InChI: InChI=1S/C20H23N3O2/c24-20(23-9-3-4-10-23)17-7-8-19(22-13-17)21-12-15-11-16-5-1-2-6-18(16)25-14-15/h1-2,5-8,13,15H,3-4,9-12,14H2,(H,21,22)
• InChIKey: ICSOLMOMXVAUFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)pyridin-2-amine
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-5-(pyrrolidin-1-ylcarbonyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1873868
• LogD (pH = 7.4): 2.313173
• Log P: 2.3150587
• Molar Refractivity: 99.2932 cm^3
• Polarizability: 36.87063 Å^3
• Polar Surface Area: 54.46 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: 2.72
• LOG S: -3.98
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4