1-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,4-diazepan-5-one

• ChemBase ID: 552650
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N1CCC(N2CCC(=O)NCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)N1CCNC(=O)CC1
• InChI: InChI=1S/C21H27N3O4/c1-14-17-4-3-16(27-2)13-18(17)28-20(14)21(26)24-9-5-15(6-10-24)23-11-7-19(25)22-8-12-23/h3-4,13,15H,5-12H2,1-2H3,(H,22,25)
• InChIKey: IFMUZHRBRPSPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,4-diazepan-5-one
• Synonyms: 1-{1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-4-piperidinyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.992071
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3263988
• LogD (pH = 7.4): -0.6186337
• Log P: 0.6931236
• Molar Refractivity: 106.1378 cm^3
• Polarizability: 41.52459 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.34
• LOG S: -3.03
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3