2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-N,N-bis(propan-2-yl)benzamide

• ChemBase ID: 833207
• Molecular Formular: C22H29NO4
• Molecular Mass: 371.46996
• Monoisotopic Mass: 371.20965841
• SMILES: C(=O)(c1c(c2cc(c(cc2)OC)CO)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1ccc(c(c1)CO)OC
• InChI: InChI=1S/C22H29NO4/c1-14(2)23(15(3)4)22(25)21-18(8-7-9-20(21)27-6)16-10-11-19(26-5)17(12-16)13-24/h7-12,14-15,24H,13H2,1-6H3
• InChIKey: IVZXUEWQZNCSPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-N,N-bis(propan-2-yl)benzamide
• IUPAC Traditional name: 2-[3-(hydroxymethyl)-4-methoxyphenyl]-N,N-diisopropyl-6-methoxybenzamide
• Synonyms: 3'-(hydroxymethyl)-N,N-diisopropyl-3,4'-dimethoxybiphenyl-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.627615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3825371
• LogD (pH = 7.4): 3.3825371
• Log P: 3.3825374
• Molar Refractivity: 108.1431 cm^3
• Polarizability: 42.654358 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.97
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7