N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE
Thuốc Gốc
Small Molecule
CTHH: C23H28N2O4
PTK: 396.4794
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
396.4794
Monoisotopic mass
396.204907394
InChI
InChI=1S/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26)
InChI Key
InChIKey=JGJACZABNQGPMT-UHFFFAOYSA-N
IUPAC Name
N'-tert-butyl-N'-[(3,5-dimethylphenyl)carbonyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
Traditional IUPAC Name
N'-tert-butyl-N'-[(3,5-dimethylphenyl)carbonyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILES
CC1=CC(=CC(C)=C1)C(=O)N(NC(=O)C1=C(C)C2=C(OCCO2)C=C1)C(C)(C)C
Độ hòa tan
1.02e-02 g/l
logP
4.42
logS
-4.6
pKa (strongest acidic)
14
pKa (Strongest Basic)
-3
PSA
67.87 Å2
Refractivity
113.46 m3·mol-1
Polarizability
44.02 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
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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