N-{2-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}acetamide

• ChemBase ID: 863020
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C(=O)CNC(=O)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CNC(=O)C)c1ccc(s1)C
• InChI: InChI=1S/C19H22N2O4S/c1-12-4-5-17(26-12)14-8-15-11-21(18(23)10-20-13(2)22)6-7-25-19(15)16(9-14)24-3/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,22)
• InChIKey: QASBXYBWAXYKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}acetamide
• IUPAC Traditional name: N-{2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}acetamide
• Synonyms: N-{2-[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.820201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6196204
• LogD (pH = 7.4): 1.619619
• Log P: 1.6196204
• Molar Refractivity: 99.7152 cm^3
• Polarizability: 39.46812 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.77
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4