N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 697280
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)c1cc(C2CNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CNCC1)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H22N4O/c1-24-18-8-3-2-7-17(18)23-19(24)13-22-20(25)15-6-4-5-14(11-15)16-9-10-21-12-16/h2-8,11,16,21H,9-10,12-13H2,1H3,(H,22,25)
• InChIKey: QELMPPMKFBMBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.902725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2395047
• LogD (pH = 7.4): -0.9469397
• Log P: 2.093586
• Molar Refractivity: 98.5229 cm^3
• Polarizability: 38.7787 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.22
• LOG S: -3.53
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4