(1H-indol-7-ylmethyl)(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase ID: 483282
• Molecular Formular: C19H22N2OS
• Molecular Mass: 326.45578
• Monoisotopic Mass: 326.14528433
• SMILES: c1(c2[nH]ccc2ccc1)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1cccc2c1[nH]cc2)Cc1cscc1
• InChI: InChI=1S/C19H22N2OS/c1-3-16-6-8-20-19(16)17(4-1)12-21(11-15-7-10-23-14-15)13-18-5-2-9-22-18/h1,3-4,6-8,10,14,18,20H,2,5,9,11-13H2
• InChIKey: NPTDEIAIILWLEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-7-ylmethyl)(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: (1H-indol-7-ylmethyl)(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• Synonyms: (1H-indol-7-ylmethyl)(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.126162
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1019819
• LogD (pH = 7.4): 2.8607562
• Log P: 3.9369087
• Molar Refractivity: 95.6603 cm^3
• Polarizability: 38.178074 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.01
• LOG S: -4.0
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 6