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

• ChemBase ID: 824337
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCC1CC1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC1CC1
• InChI: InChI=1S/C19H27N3O4/c1-22-15(10-18(23)21-11-13-3-4-13)12-26-17-6-5-14(9-16(17)22)19(24)20-7-8-25-2/h5-6,9,13,15H,3-4,7-8,10-12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: ZJUYRSSCRWHWNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.914935
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7515064
• LogD (pH = 7.4): 0.7515081
• Log P: 0.7515082
• Molar Refractivity: 99.1145 cm^3
• Polarizability: 37.557343 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: -1.75
• LOG S: -1.65
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8