N,N-dimethyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepan-4-amine

• ChemBase ID: 565412
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: c1(C(=O)N2CCC(N(C)C)CCC2)oc(cc1)CN1CCCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1ccc(o1)CN1CCCC1)C
• InChI: InChI=1S/C18H29N3O2/c1-19(2)15-6-5-12-21(13-9-15)18(22)17-8-7-16(23-17)14-20-10-3-4-11-20/h7-8,15H,3-6,9-14H2,1-2H3
• InChIKey: WXHZJKWWNPGRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepan-4-amine
• Synonyms: N,N-dimethyl-1-[5-(1-pyrrolidinylmethyl)-2-furoyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.6635356
• LogD (pH = 7.4): -1.8417279
• Log P: 1.1428491
• Molar Refractivity: 93.3776 cm^3
• Polarizability: 35.56397 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.98
• LOG S: -2.37
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4