6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER
Thuốc Gốc
Small Molecule
CTHH: C21H19N3O4
PTK: 377.3933
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
377.3933
Monoisotopic mass
377.137556111
InChI
InChI=1S/C21H19N3O4/c1-11-15(4-3-5-18(11)25)20(26)24-17-10-14(21(27)28-2)8-12-6-7-13(19(22)23)9-16(12)17/h3-10,25H,1-2H3,(H3,22,23)(H,24,26)
InChI Key
InChIKey=OUBRALHIKGRAMA-UHFFFAOYSA-N
IUPAC Name
methyl 6-carbamimidoyl-4-[(3-hydroxy-2-methylbenzene)amido]naphthalene-2-carboxylate
Traditional IUPAC Name
methyl 6-carbamimidoyl-4-(3-hydroxy-2-methylbenzamido)naphthalene-2-carboxylate
SMILES
COC(=O)C1=CC2=CC=C(C=C2C(NC(=O)C2=CC=CC(O)=C2C)=C1)C(N)=N
Độ hòa tan
1.74e-02 g/l
logP
2.6
logS
-4.3
pKa (strongest acidic)
9.16
pKa (Strongest Basic)
11.28
PSA
125.5 Å2
Refractivity
118.76 m3·mol-1
Polarizability
40.09 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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