2-[({4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)(methyl)amino]-N-methylacetamide

• ChemBase ID: 471694
• Molecular Formular: C21H35N3O4
• Molecular Mass: 393.5203
• Monoisotopic Mass: 393.26275662
• SMILES: N1(CC(COc2c(cc(CN(CC(=O)NC)C)cc2)OC)O)CCCCCC1
• Canonical SMILES: CNC(=O)CN(Cc1ccc(c(c1)OC)OCC(CN1CCCCCC1)O)C
• InChI: InChI=1S/C21H35N3O4/c1-22-21(26)15-23(2)13-17-8-9-19(20(12-17)27-3)28-16-18(25)14-24-10-6-4-5-7-11-24/h8-9,12,18,25H,4-7,10-11,13-16H2,1-3H3,(H,22,26)
• InChIKey: RJYGNJBAPLRZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)(methyl)amino]-N-methylacetamide
• IUPAC Traditional name: 2-[({4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)(methyl)amino]-N-methylacetamide
• Synonyms: N~2~-[4-(3-azepan-1-yl-2-hydroxypropoxy)-3-methoxybenzyl]-N~1~,N~2~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.049659
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5621803
• LogD (pH = 7.4): -0.73640203
• Log P: 1.1772612
• Molar Refractivity: 111.0552 cm^3
• Polarizability: 43.456543 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.41
• LOG S: -4.13
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 10