4-[3-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase ID: 462048
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H23N3O2/c1-13-20-17-12-24-18-6-4-3-5-15(18)9-16(17)19(21-13)22-8-7-14(10-22)11-23-2/h3-6,14H,7-12H2,1-2H3
• InChIKey: VNANBCXGAWIWQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC Traditional name: 4-[3-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• Synonyms: 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.088547
• LogD (pH = 7.4): 3.1480875
• Log P: 3.1489024
• Molar Refractivity: 94.9153 cm^3
• Polarizability: 35.592754 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -4.33
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3