4-(cyclopropylmethyl)-3-(propan-2-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepan-5-one

• ChemBase ID: 321542
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1scc2c1OCCO2)C
• InChI: InChI=1S/C19H26N2O4S/c1-12(2)14-10-20(6-5-16(22)21(14)9-13-3-4-13)19(23)18-17-15(11-26-18)24-7-8-25-17/h11-14H,3-10H2,1-2H3
• InChIKey: OIJPFPPLJNZTQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-3-isopropyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9657797
• LogD (pH = 7.4): 1.9657803
• Log P: 1.9657803
• Molar Refractivity: 98.5641 cm^3
• Polarizability: 38.056095 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -4.51
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4