N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 478012
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: C(=O)(Nc1cc2c(cc1C)OCCO2)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H23N5O3/c1-14-12-16-17(27-11-10-26-16)13-15(14)22-19(25)24-7-3-6-23(8-9-24)18-20-4-2-5-21-18/h2,4-5,12-13H,3,6-11H2,1H3,(H,22,25)
• InChIKey: GXYBBPCBUPDESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.70497
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.902609
• LogD (pH = 7.4): 1.9047642
• Log P: 1.9047918
• Molar Refractivity: 103.414 cm^3
• Polarizability: 38.034607 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -4.02
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 2