N-[5-({[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]propanamide

• ChemBase ID: 365915
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: n1nc(sc1CNC(=O)Nc1cc(NC(=O)CC)c(cc1)OC)CC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)NCc1nnc(s1)CC
• InChI: InChI=1S/C16H21N5O3S/c1-4-13(22)19-11-8-10(6-7-12(11)24-3)18-16(23)17-9-15-21-20-14(5-2)25-15/h6-8H,4-5,9H2,1-3H3,(H,19,22)(H2,17,18,23)
• InChIKey: IWBZNUMSHHRRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-({[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]propanamide
• IUPAC Traditional name: N-[5-({[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]propanamide
• Synonyms: N-{5-[({[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]amino}carbonyl)amino]-2-methoxyphenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.317276
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.277946
• LogD (pH = 7.4): 1.2779429
• Log P: 1.2779479
• Molar Refractivity: 98.7859 cm^3
• Polarizability: 35.78864 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.16
• LOG S: -2.84
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 7