N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase ID: 650937
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: c12c(non1)ccc(c2)CN(C(=O)CCc1nnc(o1)Cc1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)Cc1nnc(o1)CCC(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C21H21N5O3/c1-14-4-3-5-15(10-14)12-20-23-22-19(28-20)8-9-21(27)26(2)13-16-6-7-17-18(11-16)25-29-24-17/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: SRRCHPVQYXEXFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0883443
• LogD (pH = 7.4): 2.0883443
• Log P: 2.0883443
• Molar Refractivity: 108.8264 cm^3
• Polarizability: 41.21131 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.09
• LOG S: -4.06
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 7