N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-(methylsulfanyl)benzamide

• ChemBase ID: 383150
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: c12c(OC(CN(C1)CCNC(=O)c1ccc(SC)cc1)C)ccc(c2)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)NCCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C21H26N2O2S/c1-15-4-9-20-18(12-15)14-23(13-16(2)25-20)11-10-22-21(24)17-5-7-19(26-3)8-6-17/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,22,24)
• InChIKey: JWRDACJTLRYQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(methylsulfanyl)benzamide
• Synonyms: N-[2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-4-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.868404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.269113
• LogD (pH = 7.4): 3.7870796
• Log P: 4.019697
• Molar Refractivity: 109.3779 cm^3
• Polarizability: 41.927483 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.49
• LOG S: -4.97
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4