N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 332264
• Molecular Formular: C25H29N3O3S
• Molecular Mass: 451.58106
• Monoisotopic Mass: 451.1929628
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)CCc1c(ncs1)C)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)CCc2scnc2C)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H29N3O3S/c1-18-24(32-17-27-18)11-12-25(29)26-13-14-28-15-19-7-3-5-9-21(19)31-23(16-28)20-8-4-6-10-22(20)30-2/h3-10,17,23H,11-16H2,1-2H3,(H,26,29)
• InChIKey: QOIIHACOYAGAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.302848
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6848501
• LogD (pH = 7.4): 3.2029297
• Log P: 3.435389
• Molar Refractivity: 126.2954 cm^3
• Polarizability: 48.972015 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.83
• LOG S: -5.04
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7