7-(5-methylthiophen-2-yl)-4-(morpholine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 547592
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: N1(C(=O)C2OCCNC2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C1CNCCO1
• InChI: InChI=1S/C19H22N2O4S/c1-12-2-3-17(26-12)13-8-14-11-21(5-7-25-18(14)15(22)9-13)19(23)16-10-20-4-6-24-16/h2-3,8-9,16,20,22H,4-7,10-11H2,1H3
• InChIKey: UKTRFDPRWKHAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-methylthiophen-2-yl)-4-(morpholine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(5-methylthiophen-2-yl)-4-(morpholine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(5-methyl-2-thienyl)-4-(morpholin-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.52811
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.111936145
• LogD (pH = 7.4): 1.5812945
• Log P: 1.9452798
• Molar Refractivity: 99.3835 cm^3
• Polarizability: 39.674526 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.18
• LOG S: -2.94
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2