4-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 746701
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1cc2c(OCCO2)cc1)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)18-14-22(8-7-21(24)23(18)13-16-3-4-16)12-17-5-6-19-20(11-17)26-10-9-25-19/h5-6,11,15-16,18H,3-4,7-10,12-14H2,1-2H3
• InChIKey: NSVJJBNYJLMQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.43070927
• LogD (pH = 7.4): 2.1587756
• Log P: 2.6963031
• Molar Refractivity: 101.3451 cm^3
• Polarizability: 39.84921 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -4.45
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5