4-(cyclopropylmethyl)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 355177
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: N1(C(CN(C(=O)CCCn2c(ncc2)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)CCCn1ccnc1C)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)18-14-23(11-8-20(26)24(18)13-17-6-7-17)19(25)5-4-10-22-12-9-21-16(22)3/h9,12,15,17-18H,4-8,10-11,13-14H2,1-3H3
• InChIKey: SWVJTZVNGSUJNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-3-isopropyl-1-[4-(2-methylimidazol-1-yl)butanoyl]-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-3-isopropyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.10120119
• LogD (pH = 7.4): 0.8690446
• Log P: 1.1141115
• Molar Refractivity: 101.2918 cm^3
• Polarizability: 39.338085 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.47
• LOG S: -3.08
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7