3-(2,1,3-benzothiadiazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase ID: 609217
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: c12c(nsn1)ccc(c2)CN1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H19N3OS/c1-22-16-4-3-14-6-8-21(9-7-15(14)11-16)12-13-2-5-17-18(10-13)20-23-19-17/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: DTKLTYNRTHPVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,1,3-benzothiadiazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 3-(2,1,3-benzothiadiazol-5-ylmethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
• Synonyms: 3-(2,1,3-benzothiadiazol-5-ylmethyl)-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2238257
• LogD (pH = 7.4): 2.9947956
• Log P: 3.9536233
• Molar Refractivity: 94.2235 cm^3
• Polarizability: 36.756588 Å^3
• Polar Surface Area: 38.25 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: 3.8
• LOG S: -3.81
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3