{4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase ID: 852186
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CO)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCOc2c(C1)cc(CO)cc2)C
• InChI: InChI=1S/C17H21N3O3S/c1-3-18-17-19-11(2)15(24-17)16(22)20-6-7-23-14-5-4-12(10-21)8-13(14)9-20/h4-5,8,21H,3,6-7,9-10H2,1-2H3,(H,18,19)
• InChIKey: NLIPCSRBDFVFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC Traditional name: {4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• Synonyms: (4-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3354238
• LogD (pH = 7.4): 1.3356016
• Log P: 1.3356038
• Molar Refractivity: 94.8522 cm^3
• Polarizability: 35.099743 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.09
• LOG S: -3.12
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4