1,3-dimethyl-2,4-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-sulfonamide

• ChemBase ID: 852029
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: c1(S(=O)(=O)NCC2Cc3c(OCC2)cccc3)c(=O)n(c(=O)n(c1)C)C
• Canonical SMILES: O=c1n(C)cc(c(=O)n1C)S(=O)(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O5S/c1-19-11-15(16(21)20(2)17(19)22)26(23,24)18-10-12-7-8-25-14-6-4-3-5-13(14)9-12/h3-6,11-12,18H,7-10H2,1-2H3
• InChIKey: MFBZOVZMIRPVQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,4-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-sulfonamide
• IUPAC Traditional name: 1,3-dimethyl-2,4-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-sulfonamide
• Synonyms: 1,3-dimethyl-2,4-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7392826
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6677699
• LogD (pH = 7.4): 0.528373
• Log P: 0.6699806
• Molar Refractivity: 95.9756 cm^3
• Polarizability: 37.385437 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.31
• LOG S: -4.99
• Polar Surface Area: 99.4 Å^2
• Rotatable Bonds: 3