7-methoxy-3-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase ID: 696380
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(C(=O)N2CCCC2)c(N2CCc3c(CC2)ccc(c3)OC)nccc1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C21H25N3O2/c1-26-18-7-6-16-8-13-23(14-9-17(16)15-18)20-19(5-4-10-22-20)21(25)24-11-2-3-12-24/h4-7,10,15H,2-3,8-9,11-14H2,1H3
• InChIKey: LSRFUHFMLYVLPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 7-methoxy-3-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1,2,4,5-tetrahydro-3-benzazepine
• Synonyms: 7-methoxy-3-[3-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9158237
• LogD (pH = 7.4): 3.0550904
• Log P: 3.0572162
• Molar Refractivity: 104.1964 cm^3
• Polarizability: 38.63222 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.04
• LOG S: -3.5
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3