4-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 577689
• Molecular Formular: C20H22N2O2S
• Molecular Mass: 354.46588
• Monoisotopic Mass: 354.14019895
• SMILES: n1c(sc2c1cccc2)CN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(Cc2nc3c(s2)cccc3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C20H22N2O2S/c1-3-15-12-22(11-14-10-16(23-2)8-9-18(14)24-15)13-20-21-17-6-4-5-7-19(17)25-20/h4-10,15H,3,11-13H2,1-2H3
• InChIKey: ISIPCMVZVRGNCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0170088
• LogD (pH = 7.4): 4.213797
• Log P: 4.304738
• Molar Refractivity: 99.5112 cm^3
• Polarizability: 40.263332 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.8
• LOG S: -3.1
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 2