7-(3-methoxypropanamido)-N-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 654661
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)CCOC)c2)Nc1sccc1
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)Nc1cccs1
• InChI: InChI=1S/C18H21N3O3S/c1-24-9-7-16(22)19-15-5-4-13-6-8-21(12-14(13)11-15)18(23)20-17-3-2-10-25-17/h2-5,10-11H,6-9,12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: MYGBQEMZGDMXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-methoxypropanamido)-N-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: 7-(3-methoxypropanamido)-N-(thiophen-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: 7-[(3-methoxypropanoyl)amino]-N-2-thienyl-3,4-dihydro-2(1H)-isoquinolinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.38
• LOG S: -4.81
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 99.5948 cm^3
• Polarizability: 36.836395 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.6962385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3361614
• LogD (pH = 7.4): 2.3359554
• Log P: 2.336164