3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 519935
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H25N3O3/c1-22-15-17-7-3-2-6-16(17)14-18(22)20(25)23-9-5-10-24(12-11-23)21(26)19-8-4-13-27-19/h2-4,6-8,13,18H,5,9-12,14-15H2,1H3
• InChIKey: YHPFEOJDGNVSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-methyl-3,4-dihydro-1H-isoquinoline
• Synonyms: 3-{[4-(2-furoyl)-1,4-diazepan-1-yl]carbonyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.33567905
• LogD (pH = 7.4): 1.133759
• Log P: 1.333275
• Molar Refractivity: 103.6039 cm^3
• Polarizability: 39.321796 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.76
• LOG S: -3.38
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 2