1-(cyclopropylmethyl)-4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 374132
• Molecular Formular: C18H29N3O2S
• Molecular Mass: 351.50676
• Monoisotopic Mass: 351.19804818
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCCN(C(C1)C(C)C)CC1CC1)C
• InChI: InChI=1S/C18H29N3O2S/c1-12(2)15-11-21(9-5-8-20(15)10-14-6-7-14)17(22)16-13(3)19-18(23-4)24-16/h12,14-15H,5-11H2,1-4H3
• InChIKey: SIFSUMILZQCQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-2-isopropyl-4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepane
• Synonyms: 1-(cyclopropylmethyl)-2-isopropyl-4-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.35573706
• LogD (pH = 7.4): 1.329896
• Log P: 2.7121463
• Molar Refractivity: 96.7222 cm^3
• Polarizability: 37.43183 Å^3
• Polar Surface Area: 45.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.44
• LOG S: -3.85
• Polar Surface Area: 45.67 Å^2