N-(cyclopropylmethyl)-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 786758
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: c1(nc2c(o1)cc(C(=O)N(CC1CC1)CC1OCCC1)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1oc2c(n1)ccc(c2)C(=O)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C24H26N2O4/c1-28-19-5-2-4-17(12-19)23-25-21-10-9-18(13-22(21)30-23)24(27)26(14-16-7-8-16)15-20-6-3-11-29-20/h2,4-5,9-10,12-13,16,20H,3,6-8,11,14-15H2,1H3
• InChIKey: AOSRBHKLWXHPQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: N-(cyclopropylmethyl)-2-(3-methoxyphenyl)-N-(tetrahydro-2-furanylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.684122
• LogD (pH = 7.4): 3.684123
• Log P: 3.684123
• Molar Refractivity: 123.3564 cm^3
• Polarizability: 45.26488 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.13
• LOG S: -4.54
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6