1-methyl-2-(morpholin-4-yl)-N-[2-(pyridin-3-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 321590
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1cnccc1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCc1cccnc1
• InChI: InChI=1S/C20H23N5O2/c1-24-18-5-4-16(19(26)22-8-6-15-3-2-7-21-14-15)13-17(18)23-20(24)25-9-11-27-12-10-25/h2-5,7,13-14H,6,8-12H2,1H3,(H,22,26)
• InChIKey: DTXWCQGYAIHVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(morpholin-4-yl)-N-[2-(pyridin-3-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-methyl-2-(morpholin-4-yl)-N-[2-(pyridin-3-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-methyl-2-(4-morpholinyl)-N-[2-(3-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.66986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6785486
• LogD (pH = 7.4): 1.923026
• Log P: 1.9267517
• Molar Refractivity: 104.0274 cm^3
• Polarizability: 40.077415 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.82
• LOG S: -1.26
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5