4-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-1λ6-thiane-1,1-dione

• ChemBase ID: 681300
• Molecular Formular: C17H23NO4S
• Molecular Mass: 337.43382
• Monoisotopic Mass: 337.13477922
• SMILES: S1(=O)(=O)CCC(C(=O)N2CCc3c(CC2)ccc(c3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H23NO4S/c1-22-16-3-2-13-4-8-18(9-5-15(13)12-16)17(19)14-6-10-23(20,21)11-7-14/h2-3,12,14H,4-11H2,1H3
• InChIKey: DOTOGVIDYQQIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1λ^6-thiane-1,1-dione
• Synonyms: 3-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.61227804
• LogD (pH = 7.4): 0.6122784
• Log P: 0.6122784
• Molar Refractivity: 89.5049 cm^3
• Polarizability: 35.206936 Å^3
• Polar Surface Area: 63.68 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: 1.26
• LOG S: -2.74
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2