(2-{2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]-6-methoxyphenoxy}ethyl)dimethylamine

• ChemBase ID: 650979
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: N1(Cc2c(c(OC)ccc2)OCCN(C)C)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C20H32N2O3/c1-21(2)11-13-25-20-16(7-6-10-19(20)23-3)15-22-12-14-24-18-9-5-4-8-17(18)22/h6-7,10,17-18H,4-5,8-9,11-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: OJSOKKVVZNJQIB-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]-6-methoxyphenoxy}ethyl)dimethylamine
• IUPAC Traditional name: (2-{2-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-ylmethyl]-6-methoxyphenoxy}ethyl)dimethylamine
• Synonyms: (2-{2-methoxy-6-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylmethyl]phenoxy}ethyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5812365
• LogD (pH = 7.4): 1.3917059
• Log P: 2.813913
• Molar Refractivity: 100.7041 cm^3
• Polarizability: 39.748318 Å^3
• Polar Surface Area: 34.17 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: 2.32
• LOG S: -2.71
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 7