N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFO
Thuốc Gốc
Small Molecule
CTHH: C25H24N4O4S
PTK: 476.547
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
476.547
Monoisotopic mass
476.151825966
InChI
InChI=1S/C25H24N4O4S/c1-32-23-10-9-21(34(30,31)28-14-17-7-8-17)13-22(23)29-25-27-16-24(33-25)19-5-2-4-18(12-19)20-6-3-11-26-15-20/h2-6,9-13,15-17,28H,7-8,14H2,1H3,(H,27,29)
InChI Key
InChIKey=KRGKAARWVPUWSY-UHFFFAOYSA-N
IUPAC Name
N-(cyclopropylmethyl)-4-methoxy-3-({5-[3-(pyridin-3-yl)phenyl]-1,3-oxazol-2-yl}amino)benzene-1-sulfonamide
Traditional IUPAC Name
N-(cyclopropylmethyl)-4-methoxy-3-({5-[3-(pyridin-3-yl)phenyl]-1,3-oxazol-2-yl}amino)benzenesulfonamide
SMILES
COC1=CC=C(C=C1NC1=NC=C(O1)C1=CC(=CC=C1)C1=CN=CC=C1)S(=O)(=O)NCC1CC1
Độ hòa tan
2.62e-02 g/l
logP
3.49
logS
-4.3
pKa (strongest acidic)
9.2
pKa (Strongest Basic)
4.72
PSA
106.35 Å2
Refractivity
128.18 m3·mol-1
Polarizability
49.71 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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