[(5-chloro-3-methyl-1H-indol-2-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine

• ChemBase ID: 562236
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cc(cc2)Cl)CC1COCCO1
• InChI: InChI=1S/C16H21ClN2O2/c1-11-14-7-12(17)3-4-15(14)18-16(11)9-19(2)8-13-10-20-5-6-21-13/h3-4,7,13,18H,5-6,8-10H2,1-2H3
• InChIKey: UKLJXLJXVDLKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-3-methyl-1H-indol-2-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• IUPAC Traditional name: [(5-chloro-3-methyl-1H-indol-2-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• Synonyms: 1-(5-chloro-3-methyl-1H-indol-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.65231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2030888
• LogD (pH = 7.4): 1.9772171
• Log P: 2.8451629
• Molar Refractivity: 85.1989 cm^3
• Polarizability: 34.225445 Å^3
• Polar Surface Area: 37.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -2.93
• Polar Surface Area: 37.49 Å^2
• Rotatable Bonds: 4