3-(carbamoylmethoxy)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

• ChemBase ID: 548455
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1cc(OCC(=O)N)ccc1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C21H23N3O3/c1-12-7-16(20-18(8-12)13(2)14(3)24-20)10-23-21(26)15-5-4-6-17(9-15)27-11-19(22)25/h4-9,24H,10-11H2,1-3H3,(H2,22,25)(H,23,26)
• InChIKey: PFYJENXIJWYPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamoylmethoxy)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
• IUPAC Traditional name: 3-(carbamoylmethoxy)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
• Synonyms: 3-(2-amino-2-oxoethoxy)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.433706
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6105707
• LogD (pH = 7.4): 2.610571
• Log P: 2.610571
• Molar Refractivity: 105.3343 cm^3
• Polarizability: 40.6492 Å^3
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.51
• LOG S: -4.01
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 6