2-[5-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol

• ChemBase ID: 482194
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N1CCc3c(CC1)ccc(c3)OC)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCc2c(CC1)ccc(c2)OC
• InChI: InChI=1S/C21H23N3O3/c1-27-18-4-2-15-6-8-23(9-7-16(15)12-18)21(26)17-3-5-20-19(13-17)22-14-24(20)10-11-25/h2-5,12-14,25H,6-11H2,1H3
• InChIKey: QLQORXHFRFLHIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1,3-benzodiazol-1-yl]ethanol
• Synonyms: 2-{5-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)carbonyl]-1H-benzimidazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9218085
• LogD (pH = 7.4): 1.9855279
• Log P: 1.9864221
• Molar Refractivity: 104.1697 cm^3
• Polarizability: 40.444233 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -3.18
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4