3-{[(2-methoxyethyl)(pyridin-4-ylmethyl)carbamoyl]amino}-N,N,2-trimethylbenzamide

• ChemBase ID: 495432
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(Nc1c(c(C(=O)N(C)C)ccc1)C)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1C)C(=O)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O3/c1-15-17(19(25)23(2)3)6-5-7-18(15)22-20(26)24(12-13-27-4)14-16-8-10-21-11-9-16/h5-11H,12-14H2,1-4H3,(H,22,26)
• InChIKey: LMGWWGFPGUQHQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-methoxyethyl)(pyridin-4-ylmethyl)carbamoyl]amino}-N,N,2-trimethylbenzamide
• IUPAC Traditional name: 3-{[(2-methoxyethyl)(pyridin-4-ylmethyl)carbamoyl]amino}-N,N,2-trimethylbenzamide
• Synonyms: 3-({[(2-methoxyethyl)(pyridin-4-ylmethyl)amino]carbonyl}amino)-N,N,2-trimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.232915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.486411
• LogD (pH = 7.4): 1.5943818
• Log P: 1.5960017
• Molar Refractivity: 106.8033 cm^3
• Polarizability: 39.54189 Å^3
• Polar Surface Area: 74.77 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: 0.29
• LOG S: -2.16
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7