1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 396138
• Molecular Formular: C22H27N5O5
• Molecular Mass: 441.48028
• Monoisotopic Mass: 441.20121899
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C22H27N5O5/c1-16-21(31-8-7-30-16)22(29)27-13-19(32-15-17-3-5-23-6-4-17)12-26(20(28)14-27)11-18-9-24-25(2)10-18/h3-6,9-10,19H,7-8,11-15H2,1-2H3
• InChIKey: DQVDEHINVBKFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.384785
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.294959
• LogD (pH = 7.4): -1.1919829
• Log P: -1.1904508
• Molar Refractivity: 128.6212 cm^3
• Polarizability: 44.40363 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.27
• LOG S: -1.45
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 6