N-({3-[3-(dimethylamino)propoxy]-4-methoxyphenyl}methyl)-N-(pyridin-3-ylmethyl)oxolane-2-carboxamide

• ChemBase ID: 443103
• Molecular Formular: C24H33N3O4
• Molecular Mass: 427.53652
• Monoisotopic Mass: 427.24710655
• SMILES: N(C(=O)C1OCCC1)(Cc1cnccc1)Cc1cc(c(cc1)OC)OCCCN(C)C
• Canonical SMILES: COc1ccc(cc1OCCCN(C)C)CN(C(=O)C1CCCO1)Cc1cccnc1
• InChI: InChI=1S/C24H33N3O4/c1-26(2)12-6-14-31-23-15-19(9-10-21(23)29-3)17-27(18-20-7-4-11-25-16-20)24(28)22-8-5-13-30-22/h4,7,9-11,15-16,22H,5-6,8,12-14,17-18H2,1-3H3
• InChIKey: QRBXNKGGTGOSEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[3-(dimethylamino)propoxy]-4-methoxyphenyl}methyl)-N-(pyridin-3-ylmethyl)oxolane-2-carboxamide
• IUPAC Traditional name: N-({3-[3-(dimethylamino)propoxy]-4-methoxyphenyl}methyl)-N-(pyridin-3-ylmethyl)oxolane-2-carboxamide
• Synonyms: N-{3-[3-(dimethylamino)propoxy]-4-methoxybenzyl}-N-(3-pyridinylmethyl)tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.864233
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5266273
• LogD (pH = 7.4): 0.001250198
• Log P: 1.8552315
• Molar Refractivity: 120.8782 cm^3
• Polarizability: 47.010006 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.86
• LOG S: -1.09
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 9