3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(oxan-2-ylmethyl)propanamide

• ChemBase ID: 318355
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N(CC1OCCCC1)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C21H29N3O4/c1-24(15-18-5-3-4-14-27-18)21(25)13-12-20-23-22-19(28-20)11-8-16-6-9-17(26-2)10-7-16/h6-7,9-10,18H,3-5,8,11-15H2,1-2H3
• InChIKey: JCLKXOCOIDHCBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(oxan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(oxan-2-ylmethyl)propanamide
• Synonyms: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.650482
• LogD (pH = 7.4): 1.6504822
• Log P: 1.6504822
• Molar Refractivity: 107.0157 cm^3
• Polarizability: 40.690956 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.89
• LOG S: -3.73
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 8