6-methoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 420884
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1Cc2c(cc(cc2)OC)CC1)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)C(=O)Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C22H27N3O3/c1-27-21-7-4-19-16-25(9-8-18(19)14-21)22(26)23-20-5-2-17(3-6-20)15-24-10-12-28-13-11-24/h2-7,14H,8-13,15-16H2,1H3,(H,23,26)
• InChIKey: CPNPODQYECQZAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: 6-methoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: 6-methoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.372737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2996225
• LogD (pH = 7.4): 2.5491183
• Log P: 2.6543496
• Molar Refractivity: 111.3937 cm^3
• Polarizability: 42.09584 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.41
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4