N-[1-(hydroxymethyl)cyclopropyl]-2-[4-methyl-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamide

• ChemBase ID: 380735
• Molecular Formular: C20H27N3O5
• Molecular Mass: 389.44548
• Monoisotopic Mass: 389.19507098
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccc2OCC1CC(=O)NC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H27N3O5/c1-22-15(11-18(25)21-20(13-24)4-5-20)12-28-17-3-2-14(10-16(17)22)19(26)23-6-8-27-9-7-23/h2-3,10,15,24H,4-9,11-13H2,1H3,(H,21,25)
• InChIKey: ANJBTBSBHTZXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(hydroxymethyl)cyclopropyl]-2-[4-methyl-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamide
• IUPAC Traditional name: N-[1-(hydroxymethyl)cyclopropyl]-2-[4-methyl-6-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
• Synonyms: N-[1-(hydroxymethyl)cyclopropyl]-2-[4-methyl-6-(morpholin-4-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.589816
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.27768838
• LogD (pH = 7.4): -0.277687
• Log P: -0.27768674
• Molar Refractivity: 103.4933 cm^3
• Polarizability: 39.329685 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.97
• LOG S: -1.67
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5