1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]cyclobutan-1-amine

• ChemBase ID: 556980
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: N1(C(=O)C2(N)CCC2)Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1(N)CCC1)c1ccc(s1)C
• InChI: InChI=1S/C20H24N2O3S/c1-13-4-5-17(26-13)14-10-15-12-22(19(23)20(21)6-3-7-20)8-9-25-18(15)16(11-14)24-2/h4-5,10-11H,3,6-9,12,21H2,1-2H3
• InChIKey: SMTFJFWAJYTCLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]cyclobutan-1-amine
• IUPAC Traditional name: 1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]cyclobutan-1-amine
• Synonyms: (1-{[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}cyclobutyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22034614
• LogD (pH = 7.4): 1.8054696
• Log P: 2.9390543
• Molar Refractivity: 102.1234 cm^3
• Polarizability: 40.886116 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -4.1
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3