N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 773387
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)N(Cc1occc1)CCO)C
• Canonical SMILES: OCCN(C(=O)C(n1c(CCC)nc2c1cccc2)C)Cc1ccco1
• InChI: InChI=1S/C20H25N3O3/c1-3-7-19-21-17-9-4-5-10-18(17)23(19)15(2)20(25)22(11-12-24)14-16-8-6-13-26-16/h4-6,8-10,13,15,24H,3,7,11-12,14H2,1-2H3
• InChIKey: MBIHJYKVOMCGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-2-(2-propyl-1,3-benzodiazol-1-yl)propanamide
• Synonyms: N-(2-furylmethyl)-N-(2-hydroxyethyl)-2-(2-propyl-1H-benzimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0071294
• LogD (pH = 7.4): 2.5191917
• Log P: 2.5331242
• Molar Refractivity: 99.0237 cm^3
• Polarizability: 39.41808 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -4.51
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 8