methyl 4-(4-{[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase ID: 583858
• Molecular Formular: C22H21N3O3S
• Molecular Mass: 407.48544
• Monoisotopic Mass: 407.13036255
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C22H21N3O3S/c1-14-18(12-25(2)13-20-23-17-6-4-5-7-19(17)29-20)24-21(28-14)15-8-10-16(11-9-15)22(26)27-3/h4-11H,12-13H2,1-3H3
• InChIKey: DBMLMKAUSRSSTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-{[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(4-{[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• Synonyms: methyl 4-(4-{[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.335719
• LogD (pH = 7.4): 4.077847
• Log P: 4.10368
• Molar Refractivity: 122.0748 cm^3
• Polarizability: 44.705734 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.91
• LOG S: -4.5
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6