4-(cyclopropylmethyl)-1-(1-ethyl-1H-indole-5-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 788999
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(C(CN(C(=O)c2cc3c(n(cc3)CC)cc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C23H31N3O2/c1-4-24-11-9-18-13-19(7-8-20(18)24)23(28)25-12-10-22(27)26(14-17-5-6-17)21(15-25)16(2)3/h7-9,11,13,16-17,21H,4-6,10,12,14-15H2,1-3H3
• InChIKey: RKSIBYHQNOCRKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-(1-ethyl-1H-indole-5-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-1-[(1-ethyl-1H-indol-5-yl)carbonyl]-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2190118
• LogD (pH = 7.4): 3.2190125
• Log P: 3.2190125
• Molar Refractivity: 111.4486 cm^3
• Polarizability: 43.82159 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.85
• LOG S: -4.42
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5