(isoquinolin-5-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase ID: 609346
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: N(Cc1c2c(cncc2)ccc1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1cccc2c1ccnc2)Cc1ccccn1
• InChI: InChI=1S/C21H23N3O/c1-2-10-23-19(7-1)15-24(16-20-8-4-12-25-20)14-18-6-3-5-17-13-22-11-9-21(17)18/h1-3,5-7,9-11,13,20H,4,8,12,14-16H2
• InChIKey: SRXXXEGXJFCNCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isoquinolin-5-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: (isoquinolin-5-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• Synonyms: (isoquinolin-5-ylmethyl)(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6625258
• LogD (pH = 7.4): 2.3590167
• Log P: 2.6933086
• Molar Refractivity: 99.0822 cm^3
• Polarizability: 40.07451 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -1.51
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 6