7-methoxy-3-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase ID: 683046
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c12C(C(=O)N3CCc4c(CC3)ccc(c4)OC)CCCCn1nnn2
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C18H23N5O2/c1-25-15-6-5-13-7-10-22(11-8-14(13)12-15)18(24)16-4-2-3-9-23-17(16)19-20-21-23/h5-6,12,16H,2-4,7-11H2,1H3
• InChIKey: VZQSPYCGJFSAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 7-methoxy-3-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,2,4,5-tetrahydro-3-benzazepine
• Synonyms: 7-methoxy-3-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8623567
• LogD (pH = 7.4): 1.8623567
• Log P: 1.8623567
• Molar Refractivity: 107.1203 cm^3
• Polarizability: 35.610962 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.52
• LOG S: -2.99
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 2