3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-(thiophen-2-ylmethyl)propanamide

• ChemBase ID: 592536
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: N1(Cc2c(cc(cc2)OC)CC1)CCC(=O)NCc1sccc1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)CCC(=O)NCc1cccs1
• InChI: InChI=1S/C18H22N2O2S/c1-22-16-5-4-15-13-20(8-6-14(15)11-16)9-7-18(21)19-12-17-3-2-10-23-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,19,21)
• InChIKey: RBPYALXVXRWOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
• Synonyms: 3-(6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)-N-(2-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.287428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24825655
• LogD (pH = 7.4): 1.513727
• Log P: 2.5659437
• Molar Refractivity: 93.3789 cm^3
• Polarizability: 35.90399 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -4.07
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6