7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 544030
• Molecular Formular: C23H31NO3S
• Molecular Mass: 401.56214
• Monoisotopic Mass: 401.20246486
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OCC1OCCCC1)OCCN(C2)CCC
• Canonical SMILES: CCCN1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C
• InChI: InChI=1S/C23H31NO3S/c1-3-9-24-10-12-26-23-19(15-24)13-18(22-8-7-17(2)28-22)14-21(23)27-16-20-6-4-5-11-25-20/h7-8,13-14,20H,3-6,9-12,15-16H2,1-2H3
• InChIKey: NVNFZTGWSYNDTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(5-methyl-2-thienyl)-4-propyl-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.978431
• LogD (pH = 7.4): 4.705636
• Log P: 5.2404976
• Molar Refractivity: 114.7688 cm^3
• Polarizability: 45.903152 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.97
• LOG S: -5.53
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4