N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 607265
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: C1(=O)NC(=O)CCC(C(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)N1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H20N4O3/c23-16-6-5-15(20-18(25)21-16)17(24)22(13-2-3-13)10-11-1-4-14-12(9-11)7-8-19-14/h1,4,7-9,13,15,19H,2-3,5-6,10H2,(H2,20,21,23,25)
• InChIKey: JLJCPSNZOJCUKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603296
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6946019
• LogD (pH = 7.4): 0.69457537
• Log P: 0.69460225
• Molar Refractivity: 90.8563 cm^3
• Polarizability: 36.114704 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.58
• LOG S: -2.18
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4