(4aR,8aR)-4-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 829686
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(Cc2c(c(OC)ccc2)OCCn2cncc2)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C21H29N3O3/c1-25-20-8-4-5-17(21(20)27-13-11-23-10-9-22-16-23)15-24-12-14-26-19-7-3-2-6-18(19)24/h4-5,8-10,16,18-19H,2-3,6-7,11-15H2,1H3/t18-,19-/m1/s1
• InChIKey: MSRREOJRBNOBJZ-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: (4aR,8aR)-4-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-octahydro-1,4-benzoxazine
• Synonyms: (4aR*,8aR*)-4-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.76979303
• LogD (pH = 7.4): 2.519537
• Log P: 2.7021954
• Molar Refractivity: 104.6255 cm^3
• Polarizability: 40.86671 Å^3
• Polar Surface Area: 48.75 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: 2.03
• LOG S: -2.63
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 7