7-(1,3-benzothiazol-2-yl)-4-cyclopropanecarbonyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 845420
• Molecular Formular: C21H20N2O3S
• Molecular Mass: 380.4601
• Monoisotopic Mass: 380.11946351
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C(=O)C1CC1)C2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H20N2O3S/c1-25-17-11-14(20-22-16-4-2-3-5-18(16)27-20)10-15-12-23(8-9-26-19(15)17)21(24)13-6-7-13/h2-5,10-11,13H,6-9,12H2,1H3
• InChIKey: DMXKGSKIODTISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-cyclopropanecarbonyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-cyclopropanecarbonyl-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(cyclopropylcarbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.599317
• LogD (pH = 7.4): 3.5994601
• Log P: 3.5994618
• Molar Refractivity: 113.4008 cm^3
• Polarizability: 41.726963 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -4.25
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2