1-methyl-2-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 737606
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: Cn1c(CN2CCOC(C2)c2cccnc2)nc2c1cccc2
• InChI: InChI=1S/C18H20N4O/c1-21-16-7-3-2-6-15(16)20-18(21)13-22-9-10-23-17(12-22)14-5-4-8-19-11-14/h2-8,11,17H,9-10,12-13H2,1H3
• InChIKey: OIVZOEPXAGWCLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1,3-benzodiazole
• Synonyms: 1-methyl-2-[(2-pyridin-3-ylmorpholin-4-yl)methyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4082992
• LogD (pH = 7.4): 1.8364092
• Log P: 1.8458107
• Molar Refractivity: 88.9353 cm^3
• Polarizability: 35.81476 Å^3
• Polar Surface Area: 43.18 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: 2.46
• LOG S: -1.24
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3