4-[4-(1,4-diazepan-1-ylmethyl)-3-methoxyphenoxy]thiane-4-carboxylic acid

• ChemBase ID: 776922
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: C1(C(=O)O)(Oc2cc(c(CN3CCCNCC3)cc2)OC)CCSCC1
• Canonical SMILES: COc1cc(ccc1CN1CCNCCC1)OC1(CCSCC1)C(=O)O
• InChI: InChI=1S/C19H28N2O4S/c1-24-17-13-16(25-19(18(22)23)5-11-26-12-6-19)4-3-15(17)14-21-9-2-7-20-8-10-21/h3-4,13,20H,2,5-12,14H2,1H3,(H,22,23)
• InChIKey: SWSRIIIMWFUUNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1,4-diazepan-1-ylmethyl)-3-methoxyphenoxy]thiane-4-carboxylic acid
• IUPAC Traditional name: 4-[4-(1,4-diazepan-1-ylmethyl)-3-methoxyphenoxy]thiane-4-carboxylic acid
• Synonyms: 4-[4-(1,4-diazepan-1-ylmethyl)-3-methoxyphenoxy]tetrahydro-2H-thiopyran-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0390067
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5851789
• LogD (pH = 7.4): -0.82419324
• Log P: -0.8067853
• Molar Refractivity: 103.7254 cm^3
• Polarizability: 40.79412 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.52
• LOG S: -3.6
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8