N-(1-methyl-1H-1,3-benzodiazol-5-yl)-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 759465
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n1c2c(n(c1)C)ccc(NC(=O)c1c(C3CNCC3)cccc1)c2
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)Nc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C19H20N4O/c1-23-12-21-17-10-14(6-7-18(17)23)22-19(24)16-5-3-2-4-15(16)13-8-9-20-11-13/h2-7,10,12-13,20H,8-9,11H2,1H3,(H,22,24)
• InChIKey: DHFYORRISDPZDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-1,3-benzodiazol-5-yl)-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-(1-methyl-1,3-benzodiazol-5-yl)-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-(1-methyl-1H-benzimidazol-5-yl)-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.356404
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2292306
• LogD (pH = 7.4): -0.55534893
• Log P: 2.313515
• Molar Refractivity: 96.1417 cm^3
• Polarizability: 37.121872 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -2.64
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3