5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 664208
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(=O)c2cc3[nH]c(=O)[nH]c3cc2)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccc2c(c1)[nH]c(=O)[nH]2)C
• InChI: InChI=1S/C20H28N4O2/c1-13(2)18-12-24(9-3-8-23(18)11-14-4-5-14)19(25)15-6-7-16-17(10-15)22-20(26)21-16/h6-7,10,13-14,18H,3-5,8-9,11-12H2,1-2H3,(H2,21,22,26)
• InChIKey: SBLGTQWXQMOVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.511385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.93172824
• LogD (pH = 7.4): 0.40484104
• Log P: 2.4351287
• Molar Refractivity: 105.1385 cm^3
• Polarizability: 38.762398 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.09
• LOG S: -3.58
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 4