5-({[1-(cyclopropylmethyl)-7-oxoazepan-4-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 396921
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC1CCN(C(=O)CC1)CC1CC1)C
• Canonical SMILES: O=C1CCC(CCN1CC1CC1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H28N4O2/c1-22-17-7-5-15(11-18(17)23(2)20(22)26)12-21-16-6-8-19(25)24(10-9-16)13-14-3-4-14/h5,7,11,14,16,21H,3-4,6,8-10,12-13H2,1-2H3
• InChIKey: XOQUXRQNNKKSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[1-(cyclopropylmethyl)-7-oxoazepan-4-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-({[1-(cyclopropylmethyl)-7-oxoazepan-4-yl]amino}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-({[1-(cyclopropylmethyl)-7-oxoazepan-4-yl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0315323
• LogD (pH = 7.4): -1.1019992
• Log P: 1.1666028
• Molar Refractivity: 101.1378 cm^3
• Polarizability: 38.97392 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.66
• LOG S: -3.22
• Polar Surface Area: 59.27 Å^2
• Rotatable Bonds: 5