N-ethyl-3-methyl-4-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)carbamoyl]amino}benzamide

• ChemBase ID: 680254
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(noc2c1CCCC2)CN(C(=O)Nc1c(cc(C(=O)NCC)cc1)C)C
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H26N4O3/c1-4-21-19(25)14-9-10-16(13(2)11-14)22-20(26)24(3)12-17-15-7-5-6-8-18(15)27-23-17/h9-11H,4-8,12H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: HIVWCHNKOJMLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-methyl-4-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)carbamoyl]amino}benzamide
• IUPAC Traditional name: N-ethyl-3-methyl-4-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)carbamoyl]amino}benzamide
• Synonyms: N-ethyl-3-methyl-4-({[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]carbonyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.934911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6561456
• LogD (pH = 7.4): 2.6561456
• Log P: 2.6561468
• Molar Refractivity: 106.2021 cm^3
• Polarizability: 38.551544 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -3.9
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 5