3-{[(1-ethylcyclopropyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 687033
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NC1(CC1)CC)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NC1(CC)CC1
• InChI: InChI=1S/C20H29N3O4/c1-4-20(7-8-20)22-18(24)12-15-13-27-17-6-5-14(11-16(17)23(15)2)19(25)21-9-10-26-3/h5-6,11,15H,4,7-10,12-13H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: ISTVMNJMGYTDMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-ethylcyclopropyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: 3-{[(1-ethylcyclopropyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: 3-{2-[(1-ethylcyclopropyl)amino]-2-oxoethyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.84526
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2395927
• LogD (pH = 7.4): 1.2395945
• Log P: 1.2395945
• Molar Refractivity: 103.5459 cm^3
• Polarizability: 39.39178 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.21
• LOG S: -2.21
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8