N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-(morpholin-4-yl)benzamide

• ChemBase ID: 713054
• Molecular Formular: C19H19ClN4O2
• Molecular Mass: 370.83276
• Monoisotopic Mass: 370.11965355
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CNC(=O)c1cc(N2CCOCC2)ccc1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)CNC(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C19H19ClN4O2/c20-14-4-5-16-17(11-14)23-18(22-16)12-21-19(25)13-2-1-3-15(10-13)24-6-8-26-9-7-24/h1-5,10-11H,6-9,12H2,(H,21,25)(H,22,23)
• InChIKey: SLQSEGGQPFKQOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-(morpholin-4-yl)benzamide
• IUPAC Traditional name: N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-3-(morpholin-4-yl)benzamide
• Synonyms: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-morpholin-4-ylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.06
• LOG S: -3.27
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 101.1911 cm^3
• Polarizability: 39.24679 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.113123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5122356
• LogD (pH = 7.4): 2.623337
• Log P: 2.625048